Lines Matching refs:file
3 FILE* file = fopen(filename,"w"); in create_libqchem_file() local
5 if(file==NULL) in create_libqchem_file()
9 fprintf(file,"NAtoms = 104\n"); in create_libqchem_file()
10 fprintf(file,"Atom H\n"); in create_libqchem_file()
11 fprintf(file,"54\n"); in create_libqchem_file()
12 fprintf(file,"H STO-2G \n"); in create_libqchem_file()
13 fprintf(file,"H STO-3G \n"); in create_libqchem_file()
14 fprintf(file,"H STO-6G \n"); in create_libqchem_file()
15 fprintf(file,"H 3-21G \n"); in create_libqchem_file()
16 fprintf(file,"H 4-31G \n"); in create_libqchem_file()
17 fprintf(file,"H 6-311G \n"); in create_libqchem_file()
18 fprintf(file,"H 6-311G(2d,2p) \n"); in create_libqchem_file()
19 fprintf(file,"H 6-311G(2df,2pd) \n"); in create_libqchem_file()
20 fprintf(file,"H 6-311G(3d,3p) \n"); in create_libqchem_file()
21 fprintf(file,"H 6-311G(3df,3pd) \n"); in create_libqchem_file()
22 fprintf(file,"H 6-311G(df,pd) \n"); in create_libqchem_file()
23 fprintf(file,"H 6-311G** \n"); in create_libqchem_file()
24 fprintf(file,"H 6-31G \n"); in create_libqchem_file()
25 fprintf(file,"H 6-31G(2d,2p) \n"); in create_libqchem_file()
26 fprintf(file,"H 6-31G(2df,2pd) \n"); in create_libqchem_file()
27 fprintf(file,"H 6-31G(3d,3p) \n"); in create_libqchem_file()
28 fprintf(file,"H 6-31G(3df,3pd) \n"); in create_libqchem_file()
29 fprintf(file,"H 6-31G** \n"); in create_libqchem_file()
30 fprintf(file,"H Ahlrichs \n"); in create_libqchem_file()
31 fprintf(file,"H Ahlrichs_RIMP2_SVP \n"); in create_libqchem_file()
32 fprintf(file,"H aug-cc-pVDZ \n"); in create_libqchem_file()
33 fprintf(file,"H aug-cc-pVTZ \n"); in create_libqchem_file()
34 fprintf(file,"H aug-cc-pVQZ \n"); in create_libqchem_file()
35 fprintf(file,"H aug-cc-pV5Z \n"); in create_libqchem_file()
36 fprintf(file,"H cc-pVDZ \n"); in create_libqchem_file()
37 fprintf(file,"H cc-pVTZ \n"); in create_libqchem_file()
38 fprintf(file,"H cc-pVQZ \n"); in create_libqchem_file()
39 fprintf(file,"H cc-pV5Z \n"); in create_libqchem_file()
40 fprintf(file,"H CRENBL \n"); in create_libqchem_file()
41 fprintf(file,"H DGauss \n"); in create_libqchem_file()
42 fprintf(file,"H Diffuse \n"); in create_libqchem_file()
43 fprintf(file,"H DZ \n"); in create_libqchem_file()
44 fprintf(file,"H DZP \n"); in create_libqchem_file()
45 fprintf(file,"H G3large \n"); in create_libqchem_file()
46 fprintf(file,"H G3MP2large \n"); in create_libqchem_file()
47 fprintf(file,"H Hay-Wadt \n"); in create_libqchem_file()
48 fprintf(file,"H LACVP \n"); in create_libqchem_file()
49 fprintf(file,"H LANL2DZ \n"); in create_libqchem_file()
50 fprintf(file,"H Pol \n"); in create_libqchem_file()
51 fprintf(file,"H Pople-style \n"); in create_libqchem_file()
52 fprintf(file,"H rcc-pVTZ \n"); in create_libqchem_file()
53 fprintf(file,"H rcc-pVQZ \n"); in create_libqchem_file()
54 fprintf(file,"H rimp2-aug-cc-pVDZ \n"); in create_libqchem_file()
55 fprintf(file,"H rimp2-aug-cc-pVTZ \n"); in create_libqchem_file()
56 fprintf(file,"H rimp2-aug-cc-pVQZ \n"); in create_libqchem_file()
57 fprintf(file,"H rimp2-cc-pVDZ \n"); in create_libqchem_file()
58 fprintf(file,"H rimp2-cc-pVTZ \n"); in create_libqchem_file()
59 fprintf(file,"H rimp2-cc-pVQZ \n"); in create_libqchem_file()
60 fprintf(file,"H rimp2-SVP \n"); in create_libqchem_file()
61 fprintf(file,"H rimp2-TZVPP \n"); in create_libqchem_file()
62 fprintf(file,"H SBKJC \n"); in create_libqchem_file()
63 fprintf(file,"H Stuttgart \n"); in create_libqchem_file()
64 fprintf(file,"H SV \n"); in create_libqchem_file()
65 fprintf(file,"H TZ \n"); in create_libqchem_file()
66 fprintf(file,"Atom He\n"); in create_libqchem_file()
67 fprintf(file,"41\n"); in create_libqchem_file()
68 fprintf(file,"He STO-2G \n"); in create_libqchem_file()
69 fprintf(file,"He STO-3G \n"); in create_libqchem_file()
70 fprintf(file,"He STO-6G \n"); in create_libqchem_file()
71 fprintf(file,"He 3-21G \n"); in create_libqchem_file()
72 fprintf(file,"He 4-31G \n"); in create_libqchem_file()
73 fprintf(file,"He 6-311G \n"); in create_libqchem_file()
74 fprintf(file,"He 6-311G(2d,2p) \n"); in create_libqchem_file()
75 fprintf(file,"He 6-311G(2df,2pd) \n"); in create_libqchem_file()
76 fprintf(file,"He 6-311G(3d,3p) \n"); in create_libqchem_file()
77 fprintf(file,"He 6-311G(3df,3pd) \n"); in create_libqchem_file()
78 fprintf(file,"He 6-311G(df,pd) \n"); in create_libqchem_file()
79 fprintf(file,"He 6-311G** \n"); in create_libqchem_file()
80 fprintf(file,"He 6-31G \n"); in create_libqchem_file()
81 fprintf(file,"He 6-31G** \n"); in create_libqchem_file()
82 fprintf(file,"He Ahlrichs \n"); in create_libqchem_file()
83 fprintf(file,"He aug-cc-pVDZ \n"); in create_libqchem_file()
84 fprintf(file,"He aug-cc-pVTZ \n"); in create_libqchem_file()
85 fprintf(file,"He aug-cc-pVQZ \n"); in create_libqchem_file()
86 fprintf(file,"He aug-cc-pV5Z \n"); in create_libqchem_file()
87 fprintf(file,"He cc-pVDZ \n"); in create_libqchem_file()
88 fprintf(file,"He cc-pVTZ \n"); in create_libqchem_file()
89 fprintf(file,"He cc-pVQZ \n"); in create_libqchem_file()
90 fprintf(file,"He cc-pV5Z \n"); in create_libqchem_file()
91 fprintf(file,"He CRENBL \n"); in create_libqchem_file()
92 fprintf(file,"He DGauss \n"); in create_libqchem_file()
93 fprintf(file,"He G3large \n"); in create_libqchem_file()
94 fprintf(file,"He G3MP2large \n"); in create_libqchem_file()
95 fprintf(file,"He Hay-Wadt \n"); in create_libqchem_file()
96 fprintf(file,"He LACVP \n"); in create_libqchem_file()
97 fprintf(file,"He LANL2DZ \n"); in create_libqchem_file()
98 fprintf(file,"He rcc-pVTZ \n"); in create_libqchem_file()
99 fprintf(file,"He rcc-pVQZ \n"); in create_libqchem_file()
100 fprintf(file,"He rimp2-aug-cc-pVDZ \n"); in create_libqchem_file()
101 fprintf(file,"He rimp2-aug-cc-pVTZ \n"); in create_libqchem_file()
102 fprintf(file,"He rimp2-aug-cc-pVQZ \n"); in create_libqchem_file()
103 fprintf(file,"He rimp2-cc-pVDZ \n"); in create_libqchem_file()
104 fprintf(file,"He rimp2-cc-pVTZ \n"); in create_libqchem_file()
105 fprintf(file,"He rimp2-cc-pVQZ \n"); in create_libqchem_file()
106 fprintf(file,"He rimp2-SVP \n"); in create_libqchem_file()
107 fprintf(file,"He SBKJC \n"); in create_libqchem_file()
108 fprintf(file,"He Stuttgart \n"); in create_libqchem_file()
109 fprintf(file,"Atom Li\n"); in create_libqchem_file()
110 fprintf(file,"34\n"); in create_libqchem_file()
111 fprintf(file,"Li STO-2G \n"); in create_libqchem_file()
112 fprintf(file,"Li STO-3G \n"); in create_libqchem_file()
113 fprintf(file,"Li STO-6G \n"); in create_libqchem_file()
114 fprintf(file,"Li 3-21G \n"); in create_libqchem_file()
115 fprintf(file,"Li 4-31G \n"); in create_libqchem_file()
116 fprintf(file,"Li 6-311G \n"); in create_libqchem_file()
117 fprintf(file,"Li 6-311G(2d,2p) \n"); in create_libqchem_file()
118 fprintf(file,"Li 6-311G(2df,2pd) \n"); in create_libqchem_file()
119 fprintf(file,"Li 6-311G(3d,3p) \n"); in create_libqchem_file()
120 fprintf(file,"Li 6-311G(3df,3pd) \n"); in create_libqchem_file()
121 fprintf(file,"Li 6-311G(df,pd) \n"); in create_libqchem_file()
122 fprintf(file,"Li 6-311G** \n"); in create_libqchem_file()
123 fprintf(file,"Li 6-31G \n"); in create_libqchem_file()
124 fprintf(file,"Li 6-31G** \n"); in create_libqchem_file()
125 fprintf(file,"Li Ahlrichs \n"); in create_libqchem_file()
126 fprintf(file,"Li cc-pVDZ \n"); in create_libqchem_file()
127 fprintf(file,"Li cc-pVTZ \n"); in create_libqchem_file()
128 fprintf(file,"Li cc-pVQZ \n"); in create_libqchem_file()
129 fprintf(file,"Li cc-pV5Z \n"); in create_libqchem_file()
130 fprintf(file,"Li CRENBL \n"); in create_libqchem_file()
131 fprintf(file,"Li DGauss \n"); in create_libqchem_file()
132 fprintf(file,"Li G3large \n"); in create_libqchem_file()
133 fprintf(file,"Li G3MP2large \n"); in create_libqchem_file()
134 fprintf(file,"Li Hay-Wadt \n"); in create_libqchem_file()
135 fprintf(file,"Li LACVP \n"); in create_libqchem_file()
136 fprintf(file,"Li LANL2DZ \n"); in create_libqchem_file()
137 fprintf(file,"Li rcc-pVTZ \n"); in create_libqchem_file()
138 fprintf(file,"Li rcc-pVQZ \n"); in create_libqchem_file()
139 fprintf(file,"Li rimp2-cc-pVDZ \n"); in create_libqchem_file()
140 fprintf(file,"Li rimp2-cc-pVTZ \n"); in create_libqchem_file()
141 fprintf(file,"Li rimp2-cc-pVQZ \n"); in create_libqchem_file()
142 fprintf(file,"Li rimp2-SVP \n"); in create_libqchem_file()
143 fprintf(file,"Li SBKJC \n"); in create_libqchem_file()
144 fprintf(file,"Li Stuttgart \n"); in create_libqchem_file()
145 fprintf(file,"Atom Be\n"); in create_libqchem_file()
146 fprintf(file,"34\n"); in create_libqchem_file()
147 fprintf(file,"Be STO-2G \n"); in create_libqchem_file()
148 fprintf(file,"Be STO-3G \n"); in create_libqchem_file()
149 fprintf(file,"Be STO-6G \n"); in create_libqchem_file()
150 fprintf(file,"Be 3-21G \n"); in create_libqchem_file()
151 fprintf(file,"Be 4-31G \n"); in create_libqchem_file()
152 fprintf(file,"Be 6-311G \n"); in create_libqchem_file()
153 fprintf(file,"Be 6-311G(2d,2p) \n"); in create_libqchem_file()
154 fprintf(file,"Be 6-311G(2df,2pd) \n"); in create_libqchem_file()
155 fprintf(file,"Be 6-311G(3d,3p) \n"); in create_libqchem_file()
156 fprintf(file,"Be 6-311G(3df,3pd) \n"); in create_libqchem_file()
157 fprintf(file,"Be 6-311G(df,pd) \n"); in create_libqchem_file()
158 fprintf(file,"Be 6-311G** \n"); in create_libqchem_file()
159 fprintf(file,"Be 6-31G \n"); in create_libqchem_file()
160 fprintf(file,"Be 6-31G** \n"); in create_libqchem_file()
161 fprintf(file,"Be Ahlrichs \n"); in create_libqchem_file()
162 fprintf(file,"Be cc-pVDZ \n"); in create_libqchem_file()
163 fprintf(file,"Be cc-pVTZ \n"); in create_libqchem_file()
164 fprintf(file,"Be cc-pVQZ \n"); in create_libqchem_file()
165 fprintf(file,"Be cc-pV5Z \n"); in create_libqchem_file()
166 fprintf(file,"Be CRENBL \n"); in create_libqchem_file()
167 fprintf(file,"Be DGauss \n"); in create_libqchem_file()
168 fprintf(file,"Be G3large \n"); in create_libqchem_file()
169 fprintf(file,"Be G3MP2large \n"); in create_libqchem_file()
170 fprintf(file,"Be Hay-Wadt \n"); in create_libqchem_file()
171 fprintf(file,"Be LACVP \n"); in create_libqchem_file()
172 fprintf(file,"Be LANL2DZ \n"); in create_libqchem_file()
173 fprintf(file,"Be rcc-pVTZ \n"); in create_libqchem_file()
174 fprintf(file,"Be rcc-pVQZ \n"); in create_libqchem_file()
175 fprintf(file,"Be rimp2-cc-pVDZ \n"); in create_libqchem_file()
176 fprintf(file,"Be rimp2-cc-pVTZ \n"); in create_libqchem_file()
177 fprintf(file,"Be rimp2-cc-pVQZ \n"); in create_libqchem_file()
178 fprintf(file,"Be rimp2-SVP \n"); in create_libqchem_file()
179 fprintf(file,"Be SBKJC \n"); in create_libqchem_file()
180 fprintf(file,"Be Stuttgart \n"); in create_libqchem_file()
181 fprintf(file,"Atom B\n"); in create_libqchem_file()
182 fprintf(file,"34\n"); in create_libqchem_file()
183 fprintf(file,"B STO-2G \n"); in create_libqchem_file()
184 fprintf(file,"B STO-3G \n"); in create_libqchem_file()
185 fprintf(file,"B STO-6G \n"); in create_libqchem_file()
186 fprintf(file,"B 3-21G \n"); in create_libqchem_file()
187 fprintf(file,"B 4-31G \n"); in create_libqchem_file()
188 fprintf(file,"B 6-311G \n"); in create_libqchem_file()
189 fprintf(file,"B 6-311G(2d,2p) \n"); in create_libqchem_file()
190 fprintf(file,"B 6-311G(2df,2pd) \n"); in create_libqchem_file()
191 fprintf(file,"B 6-311G(3d,3p) \n"); in create_libqchem_file()
192 fprintf(file,"B 6-311G(3df,3pd) \n"); in create_libqchem_file()
193 fprintf(file,"B 6-311G(df,pd) \n"); in create_libqchem_file()
194 fprintf(file,"B 6-311G** \n"); in create_libqchem_file()
195 fprintf(file,"B 6-31G \n"); in create_libqchem_file()
196 fprintf(file,"B 6-31G** \n"); in create_libqchem_file()
197 fprintf(file,"B Ahlrichs \n"); in create_libqchem_file()
198 fprintf(file,"B cc-pVDZ \n"); in create_libqchem_file()
199 fprintf(file,"B cc-pVTZ \n"); in create_libqchem_file()
200 fprintf(file,"B cc-pVQZ \n"); in create_libqchem_file()
201 fprintf(file,"B cc-pV5Z \n"); in create_libqchem_file()
202 fprintf(file,"B CRENBL \n"); in create_libqchem_file()
203 fprintf(file,"B DGauss \n"); in create_libqchem_file()
204 fprintf(file,"B G3large \n"); in create_libqchem_file()
205 fprintf(file,"B G3MP2large \n"); in create_libqchem_file()
206 fprintf(file,"B Hay-Wadt \n"); in create_libqchem_file()
207 fprintf(file,"B LACVP \n"); in create_libqchem_file()
208 fprintf(file,"B LANL2DZ \n"); in create_libqchem_file()
209 fprintf(file,"B rcc-pVTZ \n"); in create_libqchem_file()
210 fprintf(file,"B rcc-pVQZ \n"); in create_libqchem_file()
211 fprintf(file,"B rimp2-cc-pVDZ \n"); in create_libqchem_file()
212 fprintf(file,"B rimp2-cc-pVTZ \n"); in create_libqchem_file()
213 fprintf(file,"B rimp2-cc-pVQZ \n"); in create_libqchem_file()
214 fprintf(file,"B rimp2-SVP \n"); in create_libqchem_file()
215 fprintf(file,"B SBKJC \n"); in create_libqchem_file()
216 fprintf(file,"B Stuttgart \n"); in create_libqchem_file()
217 fprintf(file,"Atom C\n"); in create_libqchem_file()
218 fprintf(file,"34\n"); in create_libqchem_file()
219 fprintf(file,"C STO-2G \n"); in create_libqchem_file()
220 fprintf(file,"C STO-3G \n"); in create_libqchem_file()
221 fprintf(file,"C STO-6G \n"); in create_libqchem_file()
222 fprintf(file,"C 3-21G \n"); in create_libqchem_file()
223 fprintf(file,"C 4-31G \n"); in create_libqchem_file()
224 fprintf(file,"C 6-311G \n"); in create_libqchem_file()
225 fprintf(file,"C 6-311G(2d,2p) \n"); in create_libqchem_file()
226 fprintf(file,"C 6-311G(2df,2pd) \n"); in create_libqchem_file()
227 fprintf(file,"C 6-311G(3d,3p) \n"); in create_libqchem_file()
228 fprintf(file,"C 6-311G(3df,3pd) \n"); in create_libqchem_file()
229 fprintf(file,"C 6-311G(df,pd) \n"); in create_libqchem_file()
230 fprintf(file,"C 6-311G** \n"); in create_libqchem_file()
231 fprintf(file,"C 6-31G \n"); in create_libqchem_file()
232 fprintf(file,"C 6-31G** \n"); in create_libqchem_file()
233 fprintf(file,"C Ahlrichs \n"); in create_libqchem_file()
234 fprintf(file,"C cc-pVDZ \n"); in create_libqchem_file()
235 fprintf(file,"C cc-pVTZ \n"); in create_libqchem_file()
236 fprintf(file,"C cc-pVQZ \n"); in create_libqchem_file()
237 fprintf(file,"C cc-pV5Z \n"); in create_libqchem_file()
238 fprintf(file,"C CRENBL \n"); in create_libqchem_file()
239 fprintf(file,"C DGauss \n"); in create_libqchem_file()
240 fprintf(file,"C G3large \n"); in create_libqchem_file()
241 fprintf(file,"C G3MP2large \n"); in create_libqchem_file()
242 fprintf(file,"C Hay-Wadt \n"); in create_libqchem_file()
243 fprintf(file,"C LACVP \n"); in create_libqchem_file()
244 fprintf(file,"C LANL2DZ \n"); in create_libqchem_file()
245 fprintf(file,"C rcc-pVTZ \n"); in create_libqchem_file()
246 fprintf(file,"C rcc-pVQZ \n"); in create_libqchem_file()
247 fprintf(file,"C rimp2-cc-pVDZ \n"); in create_libqchem_file()
248 fprintf(file,"C rimp2-cc-pVTZ \n"); in create_libqchem_file()
249 fprintf(file,"C rimp2-cc-pVQZ \n"); in create_libqchem_file()
250 fprintf(file,"C rimp2-SVP \n"); in create_libqchem_file()
251 fprintf(file,"C SBKJC \n"); in create_libqchem_file()
252 fprintf(file,"C Stuttgart \n"); in create_libqchem_file()
253 fprintf(file,"Atom N\n"); in create_libqchem_file()
254 fprintf(file,"34\n"); in create_libqchem_file()
255 fprintf(file,"N STO-2G \n"); in create_libqchem_file()
256 fprintf(file,"N STO-3G \n"); in create_libqchem_file()
257 fprintf(file,"N STO-6G \n"); in create_libqchem_file()
258 fprintf(file,"N 3-21G \n"); in create_libqchem_file()
259 fprintf(file,"N 4-31G \n"); in create_libqchem_file()
260 fprintf(file,"N 6-311G \n"); in create_libqchem_file()
261 fprintf(file,"N 6-311G(2d,2p) \n"); in create_libqchem_file()
262 fprintf(file,"N 6-311G(2df,2pd) \n"); in create_libqchem_file()
263 fprintf(file,"N 6-311G(3d,3p) \n"); in create_libqchem_file()
264 fprintf(file,"N 6-311G(3df,3pd) \n"); in create_libqchem_file()
265 fprintf(file,"N 6-311G(df,pd) \n"); in create_libqchem_file()
266 fprintf(file,"N 6-311G** \n"); in create_libqchem_file()
267 fprintf(file,"N 6-31G \n"); in create_libqchem_file()
268 fprintf(file,"N 6-31G** \n"); in create_libqchem_file()
269 fprintf(file,"N Ahlrichs \n"); in create_libqchem_file()
270 fprintf(file,"N cc-pVDZ \n"); in create_libqchem_file()
271 fprintf(file,"N cc-pVTZ \n"); in create_libqchem_file()
272 fprintf(file,"N cc-pVQZ \n"); in create_libqchem_file()
273 fprintf(file,"N cc-pV5Z \n"); in create_libqchem_file()
274 fprintf(file,"N CRENBL \n"); in create_libqchem_file()
275 fprintf(file,"N DGauss \n"); in create_libqchem_file()
276 fprintf(file,"N G3large \n"); in create_libqchem_file()
277 fprintf(file,"N G3MP2large \n"); in create_libqchem_file()
278 fprintf(file,"N Hay-Wadt \n"); in create_libqchem_file()
279 fprintf(file,"N LACVP \n"); in create_libqchem_file()
280 fprintf(file,"N LANL2DZ \n"); in create_libqchem_file()
281 fprintf(file,"N rcc-pVTZ \n"); in create_libqchem_file()
282 fprintf(file,"N rcc-pVQZ \n"); in create_libqchem_file()
283 fprintf(file,"N rimp2-cc-pVDZ \n"); in create_libqchem_file()
284 fprintf(file,"N rimp2-cc-pVTZ \n"); in create_libqchem_file()
285 fprintf(file,"N rimp2-cc-pVQZ \n"); in create_libqchem_file()
286 fprintf(file,"N rimp2-SVP \n"); in create_libqchem_file()
287 fprintf(file,"N SBKJC \n"); in create_libqchem_file()
288 fprintf(file,"N Stuttgart \n"); in create_libqchem_file()
289 fprintf(file,"Atom O\n"); in create_libqchem_file()
290 fprintf(file,"34\n"); in create_libqchem_file()
291 fprintf(file,"O STO-2G \n"); in create_libqchem_file()
292 fprintf(file,"O STO-3G \n"); in create_libqchem_file()
293 fprintf(file,"O STO-6G \n"); in create_libqchem_file()
294 fprintf(file,"O 3-21G \n"); in create_libqchem_file()
295 fprintf(file,"O 4-31G \n"); in create_libqchem_file()
296 fprintf(file,"O 6-311G \n"); in create_libqchem_file()
297 fprintf(file,"O 6-311G(2d,2p) \n"); in create_libqchem_file()
298 fprintf(file,"O 6-311G(2df,2pd) \n"); in create_libqchem_file()
299 fprintf(file,"O 6-311G(3d,3p) \n"); in create_libqchem_file()
300 fprintf(file,"O 6-311G(3df,3pd) \n"); in create_libqchem_file()
301 fprintf(file,"O 6-311G(df,pd) \n"); in create_libqchem_file()
302 fprintf(file,"O 6-311G** \n"); in create_libqchem_file()
303 fprintf(file,"O 6-31G \n"); in create_libqchem_file()
304 fprintf(file,"O 6-31G** \n"); in create_libqchem_file()
305 fprintf(file,"O Ahlrichs \n"); in create_libqchem_file()
306 fprintf(file,"O cc-pVDZ \n"); in create_libqchem_file()
307 fprintf(file,"O cc-pVTZ \n"); in create_libqchem_file()
308 fprintf(file,"O cc-pVQZ \n"); in create_libqchem_file()
309 fprintf(file,"O cc-pV5Z \n"); in create_libqchem_file()
310 fprintf(file,"O CRENBL \n"); in create_libqchem_file()
311 fprintf(file,"O DGauss \n"); in create_libqchem_file()
312 fprintf(file,"O G3large \n"); in create_libqchem_file()
313 fprintf(file,"O G3MP2large \n"); in create_libqchem_file()
314 fprintf(file,"O Hay-Wadt \n"); in create_libqchem_file()
315 fprintf(file,"O LACVP \n"); in create_libqchem_file()
316 fprintf(file,"O LANL2DZ \n"); in create_libqchem_file()
317 fprintf(file,"O rcc-pVTZ \n"); in create_libqchem_file()
318 fprintf(file,"O rcc-pVQZ \n"); in create_libqchem_file()
319 fprintf(file,"O rimp2-cc-pVDZ \n"); in create_libqchem_file()
320 fprintf(file,"O rimp2-cc-pVTZ \n"); in create_libqchem_file()
321 fprintf(file,"O rimp2-cc-pVQZ \n"); in create_libqchem_file()
322 fprintf(file,"O rimp2-SVP \n"); in create_libqchem_file()
323 fprintf(file,"O SBKJC \n"); in create_libqchem_file()
324 fprintf(file,"O Stuttgart \n"); in create_libqchem_file()
325 fprintf(file,"Atom F\n"); in create_libqchem_file()
326 fprintf(file,"34\n"); in create_libqchem_file()
327 fprintf(file,"F STO-2G \n"); in create_libqchem_file()
328 fprintf(file,"F STO-3G \n"); in create_libqchem_file()
329 fprintf(file,"F STO-6G \n"); in create_libqchem_file()
330 fprintf(file,"F 3-21G \n"); in create_libqchem_file()
331 fprintf(file,"F 4-31G \n"); in create_libqchem_file()
332 fprintf(file,"F 6-311G \n"); in create_libqchem_file()
333 fprintf(file,"F 6-311G(2d,2p) \n"); in create_libqchem_file()
334 fprintf(file,"F 6-311G(2df,2pd) \n"); in create_libqchem_file()
335 fprintf(file,"F 6-311G(3d,3p) \n"); in create_libqchem_file()
336 fprintf(file,"F 6-311G(3df,3pd) \n"); in create_libqchem_file()
337 fprintf(file,"F 6-311G(df,pd) \n"); in create_libqchem_file()
338 fprintf(file,"F 6-311G** \n"); in create_libqchem_file()
339 fprintf(file,"F 6-31G \n"); in create_libqchem_file()
340 fprintf(file,"F 6-31G** \n"); in create_libqchem_file()
341 fprintf(file,"F Ahlrichs \n"); in create_libqchem_file()
342 fprintf(file,"F cc-pVDZ \n"); in create_libqchem_file()
343 fprintf(file,"F cc-pVTZ \n"); in create_libqchem_file()
344 fprintf(file,"F cc-pVQZ \n"); in create_libqchem_file()
345 fprintf(file,"F cc-pV5Z \n"); in create_libqchem_file()
346 fprintf(file,"F CRENBL \n"); in create_libqchem_file()
347 fprintf(file,"F DGauss \n"); in create_libqchem_file()
348 fprintf(file,"F G3large \n"); in create_libqchem_file()
349 fprintf(file,"F G3MP2large \n"); in create_libqchem_file()
350 fprintf(file,"F Hay-Wadt \n"); in create_libqchem_file()
351 fprintf(file,"F LACVP \n"); in create_libqchem_file()
352 fprintf(file,"F LANL2DZ \n"); in create_libqchem_file()
353 fprintf(file,"F rcc-pVTZ \n"); in create_libqchem_file()
354 fprintf(file,"F rcc-pVQZ \n"); in create_libqchem_file()
355 fprintf(file,"F rimp2-cc-pVDZ \n"); in create_libqchem_file()
356 fprintf(file,"F rimp2-cc-pVTZ \n"); in create_libqchem_file()
357 fprintf(file,"F rimp2-cc-pVQZ \n"); in create_libqchem_file()
358 fprintf(file,"F rimp2-SVP \n"); in create_libqchem_file()
359 fprintf(file,"F SBKJC \n"); in create_libqchem_file()
360 fprintf(file,"F Stuttgart \n"); in create_libqchem_file()
361 fprintf(file,"Atom Ne\n"); in create_libqchem_file()
362 fprintf(file,"34\n"); in create_libqchem_file()
363 fprintf(file,"Ne STO-2G \n"); in create_libqchem_file()
364 fprintf(file,"Ne STO-3G \n"); in create_libqchem_file()
365 fprintf(file,"Ne STO-6G \n"); in create_libqchem_file()
366 fprintf(file,"Ne 3-21G \n"); in create_libqchem_file()
367 fprintf(file,"Ne 4-31G \n"); in create_libqchem_file()
368 fprintf(file,"Ne 6-311G \n"); in create_libqchem_file()
369 fprintf(file,"Ne 6-311G(2d,2p) \n"); in create_libqchem_file()
370 fprintf(file,"Ne 6-311G(2df,2pd) \n"); in create_libqchem_file()
371 fprintf(file,"Ne 6-311G(3d,3p) \n"); in create_libqchem_file()
372 fprintf(file,"Ne 6-311G(3df,3pd) \n"); in create_libqchem_file()
373 fprintf(file,"Ne 6-311G(df,pd) \n"); in create_libqchem_file()
374 fprintf(file,"Ne 6-311G** \n"); in create_libqchem_file()
375 fprintf(file,"Ne 6-31G \n"); in create_libqchem_file()
376 fprintf(file,"Ne 6-31G** \n"); in create_libqchem_file()
377 fprintf(file,"Ne Ahlrichs \n"); in create_libqchem_file()
378 fprintf(file,"Ne cc-pVDZ \n"); in create_libqchem_file()
379 fprintf(file,"Ne cc-pVTZ \n"); in create_libqchem_file()
380 fprintf(file,"Ne cc-pVQZ \n"); in create_libqchem_file()
381 fprintf(file,"Ne cc-pV5Z \n"); in create_libqchem_file()
382 fprintf(file,"Ne CRENBL \n"); in create_libqchem_file()
383 fprintf(file,"Ne DGauss \n"); in create_libqchem_file()
384 fprintf(file,"Ne G3large \n"); in create_libqchem_file()
385 fprintf(file,"Ne G3MP2large \n"); in create_libqchem_file()
386 fprintf(file,"Ne Hay-Wadt \n"); in create_libqchem_file()
387 fprintf(file,"Ne LACVP \n"); in create_libqchem_file()
388 fprintf(file,"Ne LANL2DZ \n"); in create_libqchem_file()
389 fprintf(file,"Ne rcc-pVTZ \n"); in create_libqchem_file()
390 fprintf(file,"Ne rcc-pVQZ \n"); in create_libqchem_file()
391 fprintf(file,"Ne rimp2-cc-pVDZ \n"); in create_libqchem_file()
392 fprintf(file,"Ne rimp2-cc-pVTZ \n"); in create_libqchem_file()
393 fprintf(file,"Ne rimp2-cc-pVQZ \n"); in create_libqchem_file()
394 fprintf(file,"Ne rimp2-SVP \n"); in create_libqchem_file()
395 fprintf(file,"Ne SBKJC \n"); in create_libqchem_file()
396 fprintf(file,"Ne Stuttgart \n"); in create_libqchem_file()
397 fprintf(file,"Atom Na\n"); in create_libqchem_file()
398 fprintf(file,"33\n"); in create_libqchem_file()
399 fprintf(file,"Na STO-2G \n"); in create_libqchem_file()
400 fprintf(file,"Na STO-3G \n"); in create_libqchem_file()
401 fprintf(file,"Na STO-6G \n"); in create_libqchem_file()
402 fprintf(file,"Na 3-21G \n"); in create_libqchem_file()
403 fprintf(file,"Na 6-311G \n"); in create_libqchem_file()
404 fprintf(file,"Na 6-311G(2d,2p) \n"); in create_libqchem_file()
405 fprintf(file,"Na 6-311G(2df,2pd) \n"); in create_libqchem_file()
406 fprintf(file,"Na 6-311G(3d,3p) \n"); in create_libqchem_file()
407 fprintf(file,"Na 6-311G(3df,3pd) \n"); in create_libqchem_file()
408 fprintf(file,"Na 6-311G(df,pd) \n"); in create_libqchem_file()
409 fprintf(file,"Na 6-311G** \n"); in create_libqchem_file()
410 fprintf(file,"Na 6-31G \n"); in create_libqchem_file()
411 fprintf(file,"Na 6-31G** \n"); in create_libqchem_file()
412 fprintf(file,"Na Ahlrichs \n"); in create_libqchem_file()
413 fprintf(file,"Na cc-pVDZ \n"); in create_libqchem_file()
414 fprintf(file,"Na cc-pVTZ \n"); in create_libqchem_file()
415 fprintf(file,"Na cc-pVQZ \n"); in create_libqchem_file()
416 fprintf(file,"Na cc-pV5Z \n"); in create_libqchem_file()
417 fprintf(file,"Na CRENBL \n"); in create_libqchem_file()
418 fprintf(file,"Na DGauss \n"); in create_libqchem_file()
419 fprintf(file,"Na G3large \n"); in create_libqchem_file()
420 fprintf(file,"Na G3MP2large \n"); in create_libqchem_file()
421 fprintf(file,"Na Hay-Wadt \n"); in create_libqchem_file()
422 fprintf(file,"Na LACVP \n"); in create_libqchem_file()
423 fprintf(file,"Na LANL2DZ \n"); in create_libqchem_file()
424 fprintf(file,"Na rcc-pVTZ \n"); in create_libqchem_file()
425 fprintf(file,"Na rcc-pVQZ \n"); in create_libqchem_file()
426 fprintf(file,"Na rimp2-cc-pVDZ \n"); in create_libqchem_file()
427 fprintf(file,"Na rimp2-cc-pVTZ \n"); in create_libqchem_file()
428 fprintf(file,"Na rimp2-cc-pVQZ \n"); in create_libqchem_file()
429 fprintf(file,"Na rimp2-SVP \n"); in create_libqchem_file()
430 fprintf(file,"Na SBKJC \n"); in create_libqchem_file()
431 fprintf(file,"Na Stuttgart \n"); in create_libqchem_file()
432 fprintf(file,"Atom Mg\n"); in create_libqchem_file()
433 fprintf(file,"31\n"); in create_libqchem_file()
434 fprintf(file,"Mg STO-2G \n"); in create_libqchem_file()
435 fprintf(file,"Mg STO-3G \n"); in create_libqchem_file()
436 fprintf(file,"Mg STO-6G \n"); in create_libqchem_file()
437 fprintf(file,"Mg 3-21G \n"); in create_libqchem_file()
438 fprintf(file,"Mg 6-311G \n"); in create_libqchem_file()
439 fprintf(file,"Mg 6-311G(2d,2p) \n"); in create_libqchem_file()
440 fprintf(file,"Mg 6-311G(2df,2pd) \n"); in create_libqchem_file()
441 fprintf(file,"Mg 6-311G(3d,3p) \n"); in create_libqchem_file()
442 fprintf(file,"Mg 6-311G(3df,3pd) \n"); in create_libqchem_file()
443 fprintf(file,"Mg 6-311G(df,pd) \n"); in create_libqchem_file()
444 fprintf(file,"Mg 6-311G** \n"); in create_libqchem_file()
445 fprintf(file,"Mg 6-31G \n"); in create_libqchem_file()
446 fprintf(file,"Mg 6-31G** \n"); in create_libqchem_file()
447 fprintf(file,"Mg Ahlrichs \n"); in create_libqchem_file()
448 fprintf(file,"Mg cc-pVDZ \n"); in create_libqchem_file()
449 fprintf(file,"Mg cc-pVTZ \n"); in create_libqchem_file()
450 fprintf(file,"Mg cc-pVQZ \n"); in create_libqchem_file()
451 fprintf(file,"Mg cc-pV5Z \n"); in create_libqchem_file()
452 fprintf(file,"Mg CRENBL \n"); in create_libqchem_file()
453 fprintf(file,"Mg DGauss \n"); in create_libqchem_file()
454 fprintf(file,"Mg G3large \n"); in create_libqchem_file()
455 fprintf(file,"Mg G3MP2large \n"); in create_libqchem_file()
456 fprintf(file,"Mg Hay-Wadt \n"); in create_libqchem_file()
457 fprintf(file,"Mg LACVP \n"); in create_libqchem_file()
458 fprintf(file,"Mg LANL2DZ \n"); in create_libqchem_file()
459 fprintf(file,"Mg rimp2-cc-pVDZ \n"); in create_libqchem_file()
460 fprintf(file,"Mg rimp2-cc-pVTZ \n"); in create_libqchem_file()
461 fprintf(file,"Mg rimp2-cc-pVQZ \n"); in create_libqchem_file()
462 fprintf(file,"Mg rimp2-SVP \n"); in create_libqchem_file()
463 fprintf(file,"Mg SBKJC \n"); in create_libqchem_file()
464 fprintf(file,"Mg Stuttgart \n"); in create_libqchem_file()
465 fprintf(file,"Atom Al\n"); in create_libqchem_file()
466 fprintf(file,"31\n"); in create_libqchem_file()
467 fprintf(file,"Al STO-2G \n"); in create_libqchem_file()
468 fprintf(file,"Al STO-3G \n"); in create_libqchem_file()
469 fprintf(file,"Al STO-6G \n"); in create_libqchem_file()
470 fprintf(file,"Al 3-21G \n"); in create_libqchem_file()
471 fprintf(file,"Al 6-311G \n"); in create_libqchem_file()
472 fprintf(file,"Al 6-311G(2d,2p) \n"); in create_libqchem_file()
473 fprintf(file,"Al 6-311G(2df,2pd) \n"); in create_libqchem_file()
474 fprintf(file,"Al 6-311G(3d,3p) \n"); in create_libqchem_file()
475 fprintf(file,"Al 6-311G(3df,3pd) \n"); in create_libqchem_file()
476 fprintf(file,"Al 6-311G(df,pd) \n"); in create_libqchem_file()
477 fprintf(file,"Al 6-311G** \n"); in create_libqchem_file()
478 fprintf(file,"Al 6-31G \n"); in create_libqchem_file()
479 fprintf(file,"Al 6-31G** \n"); in create_libqchem_file()
480 fprintf(file,"Al Ahlrichs \n"); in create_libqchem_file()
481 fprintf(file,"Al cc-pVDZ \n"); in create_libqchem_file()
482 fprintf(file,"Al cc-pVTZ \n"); in create_libqchem_file()
483 fprintf(file,"Al cc-pVQZ \n"); in create_libqchem_file()
484 fprintf(file,"Al cc-pV5Z \n"); in create_libqchem_file()
485 fprintf(file,"Al CRENBL \n"); in create_libqchem_file()
486 fprintf(file,"Al DGauss \n"); in create_libqchem_file()
487 fprintf(file,"Al G3large \n"); in create_libqchem_file()
488 fprintf(file,"Al G3MP2large \n"); in create_libqchem_file()
489 fprintf(file,"Al Hay-Wadt \n"); in create_libqchem_file()
490 fprintf(file,"Al LACVP \n"); in create_libqchem_file()
491 fprintf(file,"Al LANL2DZ \n"); in create_libqchem_file()
492 fprintf(file,"Al rimp2-cc-pVDZ \n"); in create_libqchem_file()
493 fprintf(file,"Al rimp2-cc-pVTZ \n"); in create_libqchem_file()
494 fprintf(file,"Al rimp2-cc-pVQZ \n"); in create_libqchem_file()
495 fprintf(file,"Al rimp2-SVP \n"); in create_libqchem_file()
496 fprintf(file,"Al SBKJC \n"); in create_libqchem_file()
497 fprintf(file,"Al Stuttgart \n"); in create_libqchem_file()
498 fprintf(file,"Atom Si\n"); in create_libqchem_file()
499 fprintf(file,"31\n"); in create_libqchem_file()
500 fprintf(file,"Si STO-2G \n"); in create_libqchem_file()
501 fprintf(file,"Si STO-3G \n"); in create_libqchem_file()
502 fprintf(file,"Si STO-6G \n"); in create_libqchem_file()
503 fprintf(file,"Si 3-21G \n"); in create_libqchem_file()
504 fprintf(file,"Si 6-311G \n"); in create_libqchem_file()
505 fprintf(file,"Si 6-311G(2d,2p) \n"); in create_libqchem_file()
506 fprintf(file,"Si 6-311G(2df,2pd) \n"); in create_libqchem_file()
507 fprintf(file,"Si 6-311G(3d,3p) \n"); in create_libqchem_file()
508 fprintf(file,"Si 6-311G(3df,3pd) \n"); in create_libqchem_file()
509 fprintf(file,"Si 6-311G(df,pd) \n"); in create_libqchem_file()
510 fprintf(file,"Si 6-311G** \n"); in create_libqchem_file()
511 fprintf(file,"Si 6-31G \n"); in create_libqchem_file()
512 fprintf(file,"Si 6-31G** \n"); in create_libqchem_file()
513 fprintf(file,"Si Ahlrichs \n"); in create_libqchem_file()
514 fprintf(file,"Si cc-pVDZ \n"); in create_libqchem_file()
515 fprintf(file,"Si cc-pVTZ \n"); in create_libqchem_file()
516 fprintf(file,"Si cc-pVQZ \n"); in create_libqchem_file()
517 fprintf(file,"Si cc-pV5Z \n"); in create_libqchem_file()
518 fprintf(file,"Si CRENBL \n"); in create_libqchem_file()
519 fprintf(file,"Si DGauss \n"); in create_libqchem_file()
520 fprintf(file,"Si G3large \n"); in create_libqchem_file()
521 fprintf(file,"Si G3MP2large \n"); in create_libqchem_file()
522 fprintf(file,"Si Hay-Wadt \n"); in create_libqchem_file()
523 fprintf(file,"Si LACVP \n"); in create_libqchem_file()
524 fprintf(file,"Si LANL2DZ \n"); in create_libqchem_file()
525 fprintf(file,"Si rimp2-cc-pVDZ \n"); in create_libqchem_file()
526 fprintf(file,"Si rimp2-cc-pVTZ \n"); in create_libqchem_file()
527 fprintf(file,"Si rimp2-cc-pVQZ \n"); in create_libqchem_file()
528 fprintf(file,"Si rimp2-SVP \n"); in create_libqchem_file()
529 fprintf(file,"Si SBKJC \n"); in create_libqchem_file()
530 fprintf(file,"Si Stuttgart \n"); in create_libqchem_file()
531 fprintf(file,"Atom P\n"); in create_libqchem_file()
532 fprintf(file,"31\n"); in create_libqchem_file()
533 fprintf(file,"P STO-2G \n"); in create_libqchem_file()
534 fprintf(file,"P STO-3G \n"); in create_libqchem_file()
535 fprintf(file,"P STO-6G \n"); in create_libqchem_file()
536 fprintf(file,"P 3-21G \n"); in create_libqchem_file()
537 fprintf(file,"P 6-311G \n"); in create_libqchem_file()
538 fprintf(file,"P 6-311G(2d,2p) \n"); in create_libqchem_file()
539 fprintf(file,"P 6-311G(2df,2pd) \n"); in create_libqchem_file()
540 fprintf(file,"P 6-311G(3d,3p) \n"); in create_libqchem_file()
541 fprintf(file,"P 6-311G(3df,3pd) \n"); in create_libqchem_file()
542 fprintf(file,"P 6-311G(df,pd) \n"); in create_libqchem_file()
543 fprintf(file,"P 6-311G** \n"); in create_libqchem_file()
544 fprintf(file,"P 6-31G \n"); in create_libqchem_file()
545 fprintf(file,"P 6-31G** \n"); in create_libqchem_file()
546 fprintf(file,"P Ahlrichs \n"); in create_libqchem_file()
547 fprintf(file,"P cc-pVDZ \n"); in create_libqchem_file()
548 fprintf(file,"P cc-pVTZ \n"); in create_libqchem_file()
549 fprintf(file,"P cc-pVQZ \n"); in create_libqchem_file()
550 fprintf(file,"P cc-pV5Z \n"); in create_libqchem_file()
551 fprintf(file,"P CRENBL \n"); in create_libqchem_file()
552 fprintf(file,"P DGauss \n"); in create_libqchem_file()
553 fprintf(file,"P G3large \n"); in create_libqchem_file()
554 fprintf(file,"P G3MP2large \n"); in create_libqchem_file()
555 fprintf(file,"P Hay-Wadt \n"); in create_libqchem_file()
556 fprintf(file,"P LACVP \n"); in create_libqchem_file()
557 fprintf(file,"P LANL2DZ \n"); in create_libqchem_file()
558 fprintf(file,"P rimp2-cc-pVDZ \n"); in create_libqchem_file()
559 fprintf(file,"P rimp2-cc-pVTZ \n"); in create_libqchem_file()
560 fprintf(file,"P rimp2-cc-pVQZ \n"); in create_libqchem_file()
561 fprintf(file,"P rimp2-SVP \n"); in create_libqchem_file()
562 fprintf(file,"P SBKJC \n"); in create_libqchem_file()
563 fprintf(file,"P Stuttgart \n"); in create_libqchem_file()
564 fprintf(file,"Atom S\n"); in create_libqchem_file()
565 fprintf(file,"31\n"); in create_libqchem_file()
566 fprintf(file,"S STO-2G \n"); in create_libqchem_file()
567 fprintf(file,"S STO-3G \n"); in create_libqchem_file()
568 fprintf(file,"S STO-6G \n"); in create_libqchem_file()
569 fprintf(file,"S 3-21G \n"); in create_libqchem_file()
570 fprintf(file,"S 6-311G \n"); in create_libqchem_file()
571 fprintf(file,"S 6-311G(2d,2p) \n"); in create_libqchem_file()
572 fprintf(file,"S 6-311G(2df,2pd) \n"); in create_libqchem_file()
573 fprintf(file,"S 6-311G(3d,3p) \n"); in create_libqchem_file()
574 fprintf(file,"S 6-311G(3df,3pd) \n"); in create_libqchem_file()
575 fprintf(file,"S 6-311G(df,pd) \n"); in create_libqchem_file()
576 fprintf(file,"S 6-311G** \n"); in create_libqchem_file()
577 fprintf(file,"S 6-31G \n"); in create_libqchem_file()
578 fprintf(file,"S 6-31G** \n"); in create_libqchem_file()
579 fprintf(file,"S Ahlrichs \n"); in create_libqchem_file()
580 fprintf(file,"S cc-pVDZ \n"); in create_libqchem_file()
581 fprintf(file,"S cc-pVTZ \n"); in create_libqchem_file()
582 fprintf(file,"S cc-pVQZ \n"); in create_libqchem_file()
583 fprintf(file,"S cc-pV5Z \n"); in create_libqchem_file()
584 fprintf(file,"S CRENBL \n"); in create_libqchem_file()
585 fprintf(file,"S DGauss \n"); in create_libqchem_file()
586 fprintf(file,"S G3large \n"); in create_libqchem_file()
587 fprintf(file,"S G3MP2large \n"); in create_libqchem_file()
588 fprintf(file,"S Hay-Wadt \n"); in create_libqchem_file()
589 fprintf(file,"S LACVP \n"); in create_libqchem_file()
590 fprintf(file,"S LANL2DZ \n"); in create_libqchem_file()
591 fprintf(file,"S rimp2-cc-pVDZ \n"); in create_libqchem_file()
592 fprintf(file,"S rimp2-cc-pVTZ \n"); in create_libqchem_file()
593 fprintf(file,"S rimp2-cc-pVQZ \n"); in create_libqchem_file()
594 fprintf(file,"S rimp2-SVP \n"); in create_libqchem_file()
595 fprintf(file,"S SBKJC \n"); in create_libqchem_file()
596 fprintf(file,"S Stuttgart \n"); in create_libqchem_file()
597 fprintf(file,"Atom Cl\n"); in create_libqchem_file()
598 fprintf(file,"31\n"); in create_libqchem_file()
599 fprintf(file,"Cl STO-2G \n"); in create_libqchem_file()
600 fprintf(file,"Cl STO-3G \n"); in create_libqchem_file()
601 fprintf(file,"Cl STO-6G \n"); in create_libqchem_file()
602 fprintf(file,"Cl 3-21G \n"); in create_libqchem_file()
603 fprintf(file,"Cl 6-311G \n"); in create_libqchem_file()
604 fprintf(file,"Cl 6-311G(2d,2p) \n"); in create_libqchem_file()
605 fprintf(file,"Cl 6-311G(2df,2pd) \n"); in create_libqchem_file()
606 fprintf(file,"Cl 6-311G(3d,3p) \n"); in create_libqchem_file()
607 fprintf(file,"Cl 6-311G(3df,3pd) \n"); in create_libqchem_file()
608 fprintf(file,"Cl 6-311G(df,pd) \n"); in create_libqchem_file()
609 fprintf(file,"Cl 6-311G** \n"); in create_libqchem_file()
610 fprintf(file,"Cl 6-31G \n"); in create_libqchem_file()
611 fprintf(file,"Cl 6-31G** \n"); in create_libqchem_file()
612 fprintf(file,"Cl Ahlrichs \n"); in create_libqchem_file()
613 fprintf(file,"Cl cc-pVDZ \n"); in create_libqchem_file()
614 fprintf(file,"Cl cc-pVTZ \n"); in create_libqchem_file()
615 fprintf(file,"Cl cc-pVQZ \n"); in create_libqchem_file()
616 fprintf(file,"Cl cc-pV5Z \n"); in create_libqchem_file()
617 fprintf(file,"Cl CRENBL \n"); in create_libqchem_file()
618 fprintf(file,"Cl DGauss \n"); in create_libqchem_file()
619 fprintf(file,"Cl G3large \n"); in create_libqchem_file()
620 fprintf(file,"Cl G3MP2large \n"); in create_libqchem_file()
621 fprintf(file,"Cl Hay-Wadt \n"); in create_libqchem_file()
622 fprintf(file,"Cl LACVP \n"); in create_libqchem_file()
623 fprintf(file,"Cl LANL2DZ \n"); in create_libqchem_file()
624 fprintf(file,"Cl rimp2-cc-pVDZ \n"); in create_libqchem_file()
625 fprintf(file,"Cl rimp2-cc-pVTZ \n"); in create_libqchem_file()
626 fprintf(file,"Cl rimp2-cc-pVQZ \n"); in create_libqchem_file()
627 fprintf(file,"Cl rimp2-SVP \n"); in create_libqchem_file()
628 fprintf(file,"Cl SBKJC \n"); in create_libqchem_file()
629 fprintf(file,"Cl Stuttgart \n"); in create_libqchem_file()
630 fprintf(file,"Atom Ar\n"); in create_libqchem_file()
631 fprintf(file,"31\n"); in create_libqchem_file()
632 fprintf(file,"Ar STO-2G \n"); in create_libqchem_file()
633 fprintf(file,"Ar STO-3G \n"); in create_libqchem_file()
634 fprintf(file,"Ar STO-6G \n"); in create_libqchem_file()
635 fprintf(file,"Ar 3-21G \n"); in create_libqchem_file()
636 fprintf(file,"Ar 6-311G \n"); in create_libqchem_file()
637 fprintf(file,"Ar 6-311G(2d,2p) \n"); in create_libqchem_file()
638 fprintf(file,"Ar 6-311G(2df,2pd) \n"); in create_libqchem_file()
639 fprintf(file,"Ar 6-311G(3d,3p) \n"); in create_libqchem_file()
640 fprintf(file,"Ar 6-311G(3df,3pd) \n"); in create_libqchem_file()
641 fprintf(file,"Ar 6-311G(df,pd) \n"); in create_libqchem_file()
642 fprintf(file,"Ar 6-311G** \n"); in create_libqchem_file()
643 fprintf(file,"Ar 6-31G \n"); in create_libqchem_file()
644 fprintf(file,"Ar 6-31G** \n"); in create_libqchem_file()
645 fprintf(file,"Ar Ahlrichs \n"); in create_libqchem_file()
646 fprintf(file,"Ar cc-pVDZ \n"); in create_libqchem_file()
647 fprintf(file,"Ar cc-pVTZ \n"); in create_libqchem_file()
648 fprintf(file,"Ar cc-pVQZ \n"); in create_libqchem_file()
649 fprintf(file,"Ar cc-pV5Z \n"); in create_libqchem_file()
650 fprintf(file,"Ar CRENBL \n"); in create_libqchem_file()
651 fprintf(file,"Ar DGauss \n"); in create_libqchem_file()
652 fprintf(file,"Ar G3large \n"); in create_libqchem_file()
653 fprintf(file,"Ar G3MP2large \n"); in create_libqchem_file()
654 fprintf(file,"Ar Hay-Wadt \n"); in create_libqchem_file()
655 fprintf(file,"Ar LACVP \n"); in create_libqchem_file()
656 fprintf(file,"Ar LANL2DZ \n"); in create_libqchem_file()
657 fprintf(file,"Ar rimp2-cc-pVDZ \n"); in create_libqchem_file()
658 fprintf(file,"Ar rimp2-cc-pVTZ \n"); in create_libqchem_file()
659 fprintf(file,"Ar rimp2-cc-pVQZ \n"); in create_libqchem_file()
660 fprintf(file,"Ar rimp2-SVP \n"); in create_libqchem_file()
661 fprintf(file,"Ar SBKJC \n"); in create_libqchem_file()
662 fprintf(file,"Ar Stuttgart \n"); in create_libqchem_file()
663 fprintf(file,"Atom K\n"); in create_libqchem_file()
664 fprintf(file,"21\n"); in create_libqchem_file()
665 fprintf(file,"K STO-2G \n"); in create_libqchem_file()
666 fprintf(file,"K STO-3G \n"); in create_libqchem_file()
667 fprintf(file,"K STO-6G \n"); in create_libqchem_file()
668 fprintf(file,"K 3-21G \n"); in create_libqchem_file()
669 fprintf(file,"K 6-311G \n"); in create_libqchem_file()
670 fprintf(file,"K 6-311G(2d,2p) \n"); in create_libqchem_file()
671 fprintf(file,"K 6-311G(2df,2pd) \n"); in create_libqchem_file()
672 fprintf(file,"K 6-311G** \n"); in create_libqchem_file()
673 fprintf(file,"K 6-31G \n"); in create_libqchem_file()
674 fprintf(file,"K 6-31G** \n"); in create_libqchem_file()
675 fprintf(file,"K Ahlrichs \n"); in create_libqchem_file()
676 fprintf(file,"K CRENBL \n"); in create_libqchem_file()
677 fprintf(file,"K DGauss \n"); in create_libqchem_file()
678 fprintf(file,"K G3large \n"); in create_libqchem_file()
679 fprintf(file,"K G3MP2large \n"); in create_libqchem_file()
680 fprintf(file,"K Hay-Wadt \n"); in create_libqchem_file()
681 fprintf(file,"K LACVP \n"); in create_libqchem_file()
682 fprintf(file,"K LANL2DZ \n"); in create_libqchem_file()
683 fprintf(file,"K rimp2-SVP \n"); in create_libqchem_file()
684 fprintf(file,"K SBKJC \n"); in create_libqchem_file()
685 fprintf(file,"K Stuttgart \n"); in create_libqchem_file()
686 fprintf(file,"Atom Ca\n"); in create_libqchem_file()
687 fprintf(file,"21\n"); in create_libqchem_file()
688 fprintf(file,"Ca STO-2G \n"); in create_libqchem_file()
689 fprintf(file,"Ca STO-3G \n"); in create_libqchem_file()
690 fprintf(file,"Ca STO-6G \n"); in create_libqchem_file()
691 fprintf(file,"Ca 3-21G \n"); in create_libqchem_file()
692 fprintf(file,"Ca 6-311G \n"); in create_libqchem_file()
693 fprintf(file,"Ca 6-311G(2d,2p) \n"); in create_libqchem_file()
694 fprintf(file,"Ca 6-311G(2df,2pd) \n"); in create_libqchem_file()
695 fprintf(file,"Ca 6-311G** \n"); in create_libqchem_file()
696 fprintf(file,"Ca 6-31G \n"); in create_libqchem_file()
697 fprintf(file,"Ca 6-31G** \n"); in create_libqchem_file()
698 fprintf(file,"Ca Ahlrichs \n"); in create_libqchem_file()
699 fprintf(file,"Ca CRENBL \n"); in create_libqchem_file()
700 fprintf(file,"Ca DGauss \n"); in create_libqchem_file()
701 fprintf(file,"Ca G3large \n"); in create_libqchem_file()
702 fprintf(file,"Ca G3MP2large \n"); in create_libqchem_file()
703 fprintf(file,"Ca Hay-Wadt \n"); in create_libqchem_file()
704 fprintf(file,"Ca LACVP \n"); in create_libqchem_file()
705 fprintf(file,"Ca LANL2DZ \n"); in create_libqchem_file()
706 fprintf(file,"Ca rimp2-SVP \n"); in create_libqchem_file()
707 fprintf(file,"Ca SBKJC \n"); in create_libqchem_file()
708 fprintf(file,"Ca Stuttgart \n"); in create_libqchem_file()
709 fprintf(file,"Atom Sc\n"); in create_libqchem_file()
710 fprintf(file,"15\n"); in create_libqchem_file()
711 fprintf(file,"Sc STO-3G \n"); in create_libqchem_file()
712 fprintf(file,"Sc STO-6G \n"); in create_libqchem_file()
713 fprintf(file,"Sc 3-21G \n"); in create_libqchem_file()
714 fprintf(file,"Sc 6-31G \n"); in create_libqchem_file()
715 fprintf(file,"Sc 6-31G** \n"); in create_libqchem_file()
716 fprintf(file,"Sc Ahlrichs \n"); in create_libqchem_file()
717 fprintf(file,"Sc CRENBL \n"); in create_libqchem_file()
718 fprintf(file,"Sc DGauss \n"); in create_libqchem_file()
719 fprintf(file,"Sc G3MP2large \n"); in create_libqchem_file()
720 fprintf(file,"Sc Hay-Wadt \n"); in create_libqchem_file()
721 fprintf(file,"Sc LACVP \n"); in create_libqchem_file()
722 fprintf(file,"Sc LANL2DZ \n"); in create_libqchem_file()
723 fprintf(file,"Sc rimp2-SVP \n"); in create_libqchem_file()
724 fprintf(file,"Sc SBKJC \n"); in create_libqchem_file()
725 fprintf(file,"Sc Stuttgart \n"); in create_libqchem_file()
726 fprintf(file,"Atom Ti\n"); in create_libqchem_file()
727 fprintf(file,"15\n"); in create_libqchem_file()
728 fprintf(file,"Ti STO-3G \n"); in create_libqchem_file()
729 fprintf(file,"Ti STO-6G \n"); in create_libqchem_file()
730 fprintf(file,"Ti 3-21G \n"); in create_libqchem_file()
731 fprintf(file,"Ti 6-31G \n"); in create_libqchem_file()
732 fprintf(file,"Ti 6-31G** \n"); in create_libqchem_file()
733 fprintf(file,"Ti Ahlrichs \n"); in create_libqchem_file()
734 fprintf(file,"Ti CRENBL \n"); in create_libqchem_file()
735 fprintf(file,"Ti DGauss \n"); in create_libqchem_file()
736 fprintf(file,"Ti G3MP2large \n"); in create_libqchem_file()
737 fprintf(file,"Ti Hay-Wadt \n"); in create_libqchem_file()
738 fprintf(file,"Ti LACVP \n"); in create_libqchem_file()
739 fprintf(file,"Ti LANL2DZ \n"); in create_libqchem_file()
740 fprintf(file,"Ti rimp2-SVP \n"); in create_libqchem_file()
741 fprintf(file,"Ti SBKJC \n"); in create_libqchem_file()
742 fprintf(file,"Ti Stuttgart \n"); in create_libqchem_file()
743 fprintf(file,"Atom V\n"); in create_libqchem_file()
744 fprintf(file,"15\n"); in create_libqchem_file()
745 fprintf(file,"V STO-3G \n"); in create_libqchem_file()
746 fprintf(file,"V STO-6G \n"); in create_libqchem_file()
747 fprintf(file,"V 3-21G \n"); in create_libqchem_file()
748 fprintf(file,"V 6-31G \n"); in create_libqchem_file()
749 fprintf(file,"V 6-31G** \n"); in create_libqchem_file()
750 fprintf(file,"V Ahlrichs \n"); in create_libqchem_file()
751 fprintf(file,"V CRENBL \n"); in create_libqchem_file()
752 fprintf(file,"V DGauss \n"); in create_libqchem_file()
753 fprintf(file,"V G3MP2large \n"); in create_libqchem_file()
754 fprintf(file,"V Hay-Wadt \n"); in create_libqchem_file()
755 fprintf(file,"V LACVP \n"); in create_libqchem_file()
756 fprintf(file,"V LANL2DZ \n"); in create_libqchem_file()
757 fprintf(file,"V rimp2-SVP \n"); in create_libqchem_file()
758 fprintf(file,"V SBKJC \n"); in create_libqchem_file()
759 fprintf(file,"V Stuttgart \n"); in create_libqchem_file()
760 fprintf(file,"Atom Cr\n"); in create_libqchem_file()
761 fprintf(file,"15\n"); in create_libqchem_file()
762 fprintf(file,"Cr STO-3G \n"); in create_libqchem_file()
763 fprintf(file,"Cr STO-6G \n"); in create_libqchem_file()
764 fprintf(file,"Cr 3-21G \n"); in create_libqchem_file()
765 fprintf(file,"Cr 6-31G \n"); in create_libqchem_file()
766 fprintf(file,"Cr 6-31G** \n"); in create_libqchem_file()
767 fprintf(file,"Cr Ahlrichs \n"); in create_libqchem_file()
768 fprintf(file,"Cr CRENBL \n"); in create_libqchem_file()
769 fprintf(file,"Cr DGauss \n"); in create_libqchem_file()
770 fprintf(file,"Cr G3MP2large \n"); in create_libqchem_file()
771 fprintf(file,"Cr Hay-Wadt \n"); in create_libqchem_file()
772 fprintf(file,"Cr LACVP \n"); in create_libqchem_file()
773 fprintf(file,"Cr LANL2DZ \n"); in create_libqchem_file()
774 fprintf(file,"Cr rimp2-SVP \n"); in create_libqchem_file()
775 fprintf(file,"Cr SBKJC \n"); in create_libqchem_file()
776 fprintf(file,"Cr Stuttgart \n"); in create_libqchem_file()
777 fprintf(file,"Atom Mn\n"); in create_libqchem_file()
778 fprintf(file,"15\n"); in create_libqchem_file()
779 fprintf(file,"Mn STO-3G \n"); in create_libqchem_file()
780 fprintf(file,"Mn STO-6G \n"); in create_libqchem_file()
781 fprintf(file,"Mn 3-21G \n"); in create_libqchem_file()
782 fprintf(file,"Mn 6-31G \n"); in create_libqchem_file()
783 fprintf(file,"Mn 6-31G** \n"); in create_libqchem_file()
784 fprintf(file,"Mn Ahlrichs \n"); in create_libqchem_file()
785 fprintf(file,"Mn CRENBL \n"); in create_libqchem_file()
786 fprintf(file,"Mn DGauss \n"); in create_libqchem_file()
787 fprintf(file,"Mn G3MP2large \n"); in create_libqchem_file()
788 fprintf(file,"Mn Hay-Wadt \n"); in create_libqchem_file()
789 fprintf(file,"Mn LACVP \n"); in create_libqchem_file()
790 fprintf(file,"Mn LANL2DZ \n"); in create_libqchem_file()
791 fprintf(file,"Mn rimp2-SVP \n"); in create_libqchem_file()
792 fprintf(file,"Mn SBKJC \n"); in create_libqchem_file()
793 fprintf(file,"Mn Stuttgart \n"); in create_libqchem_file()
794 fprintf(file,"Atom Fe\n"); in create_libqchem_file()
795 fprintf(file,"15\n"); in create_libqchem_file()
796 fprintf(file,"Fe STO-3G \n"); in create_libqchem_file()
797 fprintf(file,"Fe STO-6G \n"); in create_libqchem_file()
798 fprintf(file,"Fe 3-21G \n"); in create_libqchem_file()
799 fprintf(file,"Fe 6-31G \n"); in create_libqchem_file()
800 fprintf(file,"Fe 6-31G** \n"); in create_libqchem_file()
801 fprintf(file,"Fe Ahlrichs \n"); in create_libqchem_file()
802 fprintf(file,"Fe CRENBL \n"); in create_libqchem_file()
803 fprintf(file,"Fe DGauss \n"); in create_libqchem_file()
804 fprintf(file,"Fe G3MP2large \n"); in create_libqchem_file()
805 fprintf(file,"Fe Hay-Wadt \n"); in create_libqchem_file()
806 fprintf(file,"Fe LACVP \n"); in create_libqchem_file()
807 fprintf(file,"Fe LANL2DZ \n"); in create_libqchem_file()
808 fprintf(file,"Fe rimp2-SVP \n"); in create_libqchem_file()
809 fprintf(file,"Fe SBKJC \n"); in create_libqchem_file()
810 fprintf(file,"Fe Stuttgart \n"); in create_libqchem_file()
811 fprintf(file,"Atom Co\n"); in create_libqchem_file()
812 fprintf(file,"15\n"); in create_libqchem_file()
813 fprintf(file,"Co STO-3G \n"); in create_libqchem_file()
814 fprintf(file,"Co STO-6G \n"); in create_libqchem_file()
815 fprintf(file,"Co 3-21G \n"); in create_libqchem_file()
816 fprintf(file,"Co 6-31G \n"); in create_libqchem_file()
817 fprintf(file,"Co 6-31G** \n"); in create_libqchem_file()
818 fprintf(file,"Co Ahlrichs \n"); in create_libqchem_file()
819 fprintf(file,"Co CRENBL \n"); in create_libqchem_file()
820 fprintf(file,"Co DGauss \n"); in create_libqchem_file()
821 fprintf(file,"Co G3MP2large \n"); in create_libqchem_file()
822 fprintf(file,"Co Hay-Wadt \n"); in create_libqchem_file()
823 fprintf(file,"Co LACVP \n"); in create_libqchem_file()
824 fprintf(file,"Co LANL2DZ \n"); in create_libqchem_file()
825 fprintf(file,"Co rimp2-SVP \n"); in create_libqchem_file()
826 fprintf(file,"Co SBKJC \n"); in create_libqchem_file()
827 fprintf(file,"Co Stuttgart \n"); in create_libqchem_file()
828 fprintf(file,"Atom Ni\n"); in create_libqchem_file()
829 fprintf(file,"15\n"); in create_libqchem_file()
830 fprintf(file,"Ni STO-3G \n"); in create_libqchem_file()
831 fprintf(file,"Ni STO-6G \n"); in create_libqchem_file()
832 fprintf(file,"Ni 3-21G \n"); in create_libqchem_file()
833 fprintf(file,"Ni 6-31G \n"); in create_libqchem_file()
834 fprintf(file,"Ni 6-31G** \n"); in create_libqchem_file()
835 fprintf(file,"Ni Ahlrichs \n"); in create_libqchem_file()
836 fprintf(file,"Ni CRENBL \n"); in create_libqchem_file()
837 fprintf(file,"Ni DGauss \n"); in create_libqchem_file()
838 fprintf(file,"Ni G3MP2large \n"); in create_libqchem_file()
839 fprintf(file,"Ni Hay-Wadt \n"); in create_libqchem_file()
840 fprintf(file,"Ni LACVP \n"); in create_libqchem_file()
841 fprintf(file,"Ni LANL2DZ \n"); in create_libqchem_file()
842 fprintf(file,"Ni rimp2-SVP \n"); in create_libqchem_file()
843 fprintf(file,"Ni SBKJC \n"); in create_libqchem_file()
844 fprintf(file,"Ni Stuttgart \n"); in create_libqchem_file()
845 fprintf(file,"Atom Cu\n"); in create_libqchem_file()
846 fprintf(file,"15\n"); in create_libqchem_file()
847 fprintf(file,"Cu STO-3G \n"); in create_libqchem_file()
848 fprintf(file,"Cu STO-6G \n"); in create_libqchem_file()
849 fprintf(file,"Cu 3-21G \n"); in create_libqchem_file()
850 fprintf(file,"Cu 6-31G \n"); in create_libqchem_file()
851 fprintf(file,"Cu 6-31G** \n"); in create_libqchem_file()
852 fprintf(file,"Cu Ahlrichs \n"); in create_libqchem_file()
853 fprintf(file,"Cu CRENBL \n"); in create_libqchem_file()
854 fprintf(file,"Cu DGauss \n"); in create_libqchem_file()
855 fprintf(file,"Cu G3MP2large \n"); in create_libqchem_file()
856 fprintf(file,"Cu Hay-Wadt \n"); in create_libqchem_file()
857 fprintf(file,"Cu LACVP \n"); in create_libqchem_file()
858 fprintf(file,"Cu LANL2DZ \n"); in create_libqchem_file()
859 fprintf(file,"Cu rimp2-SVP \n"); in create_libqchem_file()
860 fprintf(file,"Cu SBKJC \n"); in create_libqchem_file()
861 fprintf(file,"Cu Stuttgart \n"); in create_libqchem_file()
862 fprintf(file,"Atom Zn\n"); in create_libqchem_file()
863 fprintf(file,"15\n"); in create_libqchem_file()
864 fprintf(file,"Zn STO-3G \n"); in create_libqchem_file()
865 fprintf(file,"Zn STO-6G \n"); in create_libqchem_file()
866 fprintf(file,"Zn 3-21G \n"); in create_libqchem_file()
867 fprintf(file,"Zn 6-31G \n"); in create_libqchem_file()
868 fprintf(file,"Zn 6-31G** \n"); in create_libqchem_file()
869 fprintf(file,"Zn Ahlrichs \n"); in create_libqchem_file()
870 fprintf(file,"Zn CRENBL \n"); in create_libqchem_file()
871 fprintf(file,"Zn DGauss \n"); in create_libqchem_file()
872 fprintf(file,"Zn G3MP2large \n"); in create_libqchem_file()
873 fprintf(file,"Zn Hay-Wadt \n"); in create_libqchem_file()
874 fprintf(file,"Zn LACVP \n"); in create_libqchem_file()
875 fprintf(file,"Zn LANL2DZ \n"); in create_libqchem_file()
876 fprintf(file,"Zn rimp2-SVP \n"); in create_libqchem_file()
877 fprintf(file,"Zn SBKJC \n"); in create_libqchem_file()
878 fprintf(file,"Zn Stuttgart \n"); in create_libqchem_file()
879 fprintf(file,"Atom Ga\n"); in create_libqchem_file()
880 fprintf(file,"14\n"); in create_libqchem_file()
881 fprintf(file,"Ga STO-3G \n"); in create_libqchem_file()
882 fprintf(file,"Ga STO-6G \n"); in create_libqchem_file()
883 fprintf(file,"Ga 3-21G \n"); in create_libqchem_file()
884 fprintf(file,"Ga 6-31G \n"); in create_libqchem_file()
885 fprintf(file,"Ga 6-31G** \n"); in create_libqchem_file()
886 fprintf(file,"Ga Ahlrichs \n"); in create_libqchem_file()
887 fprintf(file,"Ga CRENBL \n"); in create_libqchem_file()
888 fprintf(file,"Ga DGauss \n"); in create_libqchem_file()
889 fprintf(file,"Ga G3MP2large \n"); in create_libqchem_file()
890 fprintf(file,"Ga Hay-Wadt \n"); in create_libqchem_file()
891 fprintf(file,"Ga LACVP \n"); in create_libqchem_file()
892 fprintf(file,"Ga LANL2DZ \n"); in create_libqchem_file()
893 fprintf(file,"Ga rimp2-SVP \n"); in create_libqchem_file()
894 fprintf(file,"Ga SBKJC \n"); in create_libqchem_file()
895 fprintf(file,"Atom Ge\n"); in create_libqchem_file()
896 fprintf(file,"14\n"); in create_libqchem_file()
897 fprintf(file,"Ge STO-3G \n"); in create_libqchem_file()
898 fprintf(file,"Ge STO-6G \n"); in create_libqchem_file()
899 fprintf(file,"Ge 3-21G \n"); in create_libqchem_file()
900 fprintf(file,"Ge 6-31G \n"); in create_libqchem_file()
901 fprintf(file,"Ge 6-31G** \n"); in create_libqchem_file()
902 fprintf(file,"Ge Ahlrichs \n"); in create_libqchem_file()
903 fprintf(file,"Ge CRENBL \n"); in create_libqchem_file()
904 fprintf(file,"Ge DGauss \n"); in create_libqchem_file()
905 fprintf(file,"Ge G3MP2large \n"); in create_libqchem_file()
906 fprintf(file,"Ge Hay-Wadt \n"); in create_libqchem_file()
907 fprintf(file,"Ge LACVP \n"); in create_libqchem_file()
908 fprintf(file,"Ge LANL2DZ \n"); in create_libqchem_file()
909 fprintf(file,"Ge rimp2-SVP \n"); in create_libqchem_file()
910 fprintf(file,"Ge SBKJC \n"); in create_libqchem_file()
911 fprintf(file,"Atom As\n"); in create_libqchem_file()
912 fprintf(file,"14\n"); in create_libqchem_file()
913 fprintf(file,"As STO-3G \n"); in create_libqchem_file()
914 fprintf(file,"As STO-6G \n"); in create_libqchem_file()
915 fprintf(file,"As 3-21G \n"); in create_libqchem_file()
916 fprintf(file,"As 6-31G \n"); in create_libqchem_file()
917 fprintf(file,"As 6-31G** \n"); in create_libqchem_file()
918 fprintf(file,"As Ahlrichs \n"); in create_libqchem_file()
919 fprintf(file,"As CRENBL \n"); in create_libqchem_file()
920 fprintf(file,"As DGauss \n"); in create_libqchem_file()
921 fprintf(file,"As G3MP2large \n"); in create_libqchem_file()
922 fprintf(file,"As Hay-Wadt \n"); in create_libqchem_file()
923 fprintf(file,"As LACVP \n"); in create_libqchem_file()
924 fprintf(file,"As LANL2DZ \n"); in create_libqchem_file()
925 fprintf(file,"As rimp2-SVP \n"); in create_libqchem_file()
926 fprintf(file,"As SBKJC \n"); in create_libqchem_file()
927 fprintf(file,"Atom Se\n"); in create_libqchem_file()
928 fprintf(file,"14\n"); in create_libqchem_file()
929 fprintf(file,"Se STO-3G \n"); in create_libqchem_file()
930 fprintf(file,"Se STO-6G \n"); in create_libqchem_file()
931 fprintf(file,"Se 3-21G \n"); in create_libqchem_file()
932 fprintf(file,"Se 6-31G \n"); in create_libqchem_file()
933 fprintf(file,"Se 6-31G** \n"); in create_libqchem_file()
934 fprintf(file,"Se Ahlrichs \n"); in create_libqchem_file()
935 fprintf(file,"Se CRENBL \n"); in create_libqchem_file()
936 fprintf(file,"Se DGauss \n"); in create_libqchem_file()
937 fprintf(file,"Se G3MP2large \n"); in create_libqchem_file()
938 fprintf(file,"Se Hay-Wadt \n"); in create_libqchem_file()
939 fprintf(file,"Se LACVP \n"); in create_libqchem_file()
940 fprintf(file,"Se LANL2DZ \n"); in create_libqchem_file()
941 fprintf(file,"Se rimp2-SVP \n"); in create_libqchem_file()
942 fprintf(file,"Se SBKJC \n"); in create_libqchem_file()
943 fprintf(file,"Atom Br\n"); in create_libqchem_file()
944 fprintf(file,"14\n"); in create_libqchem_file()
945 fprintf(file,"Br STO-3G \n"); in create_libqchem_file()
946 fprintf(file,"Br STO-6G \n"); in create_libqchem_file()
947 fprintf(file,"Br 3-21G \n"); in create_libqchem_file()
948 fprintf(file,"Br 6-31G \n"); in create_libqchem_file()
949 fprintf(file,"Br 6-31G** \n"); in create_libqchem_file()
950 fprintf(file,"Br Ahlrichs \n"); in create_libqchem_file()
951 fprintf(file,"Br CRENBL \n"); in create_libqchem_file()
952 fprintf(file,"Br DGauss \n"); in create_libqchem_file()
953 fprintf(file,"Br G3MP2large \n"); in create_libqchem_file()
954 fprintf(file,"Br Hay-Wadt \n"); in create_libqchem_file()
955 fprintf(file,"Br LACVP \n"); in create_libqchem_file()
956 fprintf(file,"Br LANL2DZ \n"); in create_libqchem_file()
957 fprintf(file,"Br rimp2-SVP \n"); in create_libqchem_file()
958 fprintf(file,"Br SBKJC \n"); in create_libqchem_file()
959 fprintf(file,"Atom Kr\n"); in create_libqchem_file()
960 fprintf(file,"14\n"); in create_libqchem_file()
961 fprintf(file,"Kr STO-3G \n"); in create_libqchem_file()
962 fprintf(file,"Kr STO-6G \n"); in create_libqchem_file()
963 fprintf(file,"Kr 3-21G \n"); in create_libqchem_file()
964 fprintf(file,"Kr 6-31G \n"); in create_libqchem_file()
965 fprintf(file,"Kr 6-31G** \n"); in create_libqchem_file()
966 fprintf(file,"Kr Ahlrichs \n"); in create_libqchem_file()
967 fprintf(file,"Kr CRENBL \n"); in create_libqchem_file()
968 fprintf(file,"Kr DGauss \n"); in create_libqchem_file()
969 fprintf(file,"Kr G3MP2large \n"); in create_libqchem_file()
970 fprintf(file,"Kr Hay-Wadt \n"); in create_libqchem_file()
971 fprintf(file,"Kr LACVP \n"); in create_libqchem_file()
972 fprintf(file,"Kr LANL2DZ \n"); in create_libqchem_file()
973 fprintf(file,"Kr rimp2-SVP \n"); in create_libqchem_file()
974 fprintf(file,"Kr SBKJC \n"); in create_libqchem_file()
975 fprintf(file,"Atom Rb\n"); in create_libqchem_file()
976 fprintf(file,"0\n"); in create_libqchem_file()
977 fprintf(file,"Atom Sr\n"); in create_libqchem_file()
978 fprintf(file,"0\n"); in create_libqchem_file()
979 fprintf(file,"Atom Y\n"); in create_libqchem_file()
980 fprintf(file,"0\n"); in create_libqchem_file()
981 fprintf(file,"Atom Zr\n"); in create_libqchem_file()
982 fprintf(file,"0\n"); in create_libqchem_file()
983 fprintf(file,"Atom Nb\n"); in create_libqchem_file()
984 fprintf(file,"0\n"); in create_libqchem_file()
985 fprintf(file,"Atom Mo\n"); in create_libqchem_file()
986 fprintf(file,"0\n"); in create_libqchem_file()
987 fprintf(file,"Atom Tc\n"); in create_libqchem_file()
988 fprintf(file,"0\n"); in create_libqchem_file()
989 fprintf(file,"Atom Ru\n"); in create_libqchem_file()
990 fprintf(file,"0\n"); in create_libqchem_file()
991 fprintf(file,"Atom Rh\n"); in create_libqchem_file()
992 fprintf(file,"0\n"); in create_libqchem_file()
993 fprintf(file,"Atom Pd\n"); in create_libqchem_file()
994 fprintf(file,"0\n"); in create_libqchem_file()
995 fprintf(file,"Atom Ag\n"); in create_libqchem_file()
996 fprintf(file,"0\n"); in create_libqchem_file()
997 fprintf(file,"Atom Cd\n"); in create_libqchem_file()
998 fprintf(file,"0\n"); in create_libqchem_file()
999 fprintf(file,"Atom In\n"); in create_libqchem_file()
1000 fprintf(file,"0\n"); in create_libqchem_file()
1001 fprintf(file,"Atom Sn\n"); in create_libqchem_file()
1002 fprintf(file,"0\n"); in create_libqchem_file()
1003 fprintf(file,"Atom Sb\n"); in create_libqchem_file()
1004 fprintf(file,"0\n"); in create_libqchem_file()
1005 fprintf(file,"Atom Te\n"); in create_libqchem_file()
1006 fprintf(file,"0\n"); in create_libqchem_file()
1007 fprintf(file,"Atom I\n"); in create_libqchem_file()
1008 fprintf(file,"0\n"); in create_libqchem_file()
1009 fprintf(file,"Atom Xe\n"); in create_libqchem_file()
1010 fprintf(file,"0\n"); in create_libqchem_file()
1011 fprintf(file,"Atom Cs\n"); in create_libqchem_file()
1012 fprintf(file,"0\n"); in create_libqchem_file()
1013 fprintf(file,"Atom Ba\n"); in create_libqchem_file()
1014 fprintf(file,"0\n"); in create_libqchem_file()
1015 fprintf(file,"Atom La\n"); in create_libqchem_file()
1016 fprintf(file,"0\n"); in create_libqchem_file()
1017 fprintf(file,"Atom Hf\n"); in create_libqchem_file()
1018 fprintf(file,"0\n"); in create_libqchem_file()
1019 fprintf(file,"Atom Ta\n"); in create_libqchem_file()
1020 fprintf(file,"0\n"); in create_libqchem_file()
1021 fprintf(file,"Atom W\n"); in create_libqchem_file()
1022 fprintf(file,"0\n"); in create_libqchem_file()
1023 fprintf(file,"Atom Re\n"); in create_libqchem_file()
1024 fprintf(file,"0\n"); in create_libqchem_file()
1025 fprintf(file,"Atom Os\n"); in create_libqchem_file()
1026 fprintf(file,"0\n"); in create_libqchem_file()
1027 fprintf(file,"Atom Ir\n"); in create_libqchem_file()
1028 fprintf(file,"0\n"); in create_libqchem_file()
1029 fprintf(file,"Atom Pt\n"); in create_libqchem_file()
1030 fprintf(file,"0\n"); in create_libqchem_file()
1031 fprintf(file,"Atom Au\n"); in create_libqchem_file()
1032 fprintf(file,"0\n"); in create_libqchem_file()
1033 fprintf(file,"Atom Hg\n"); in create_libqchem_file()
1034 fprintf(file,"0\n"); in create_libqchem_file()
1035 fprintf(file,"Atom Tl\n"); in create_libqchem_file()
1036 fprintf(file,"0\n"); in create_libqchem_file()
1037 fprintf(file,"Atom Pb\n"); in create_libqchem_file()
1038 fprintf(file,"0\n"); in create_libqchem_file()
1039 fprintf(file,"Atom Bi\n"); in create_libqchem_file()
1040 fprintf(file,"0\n"); in create_libqchem_file()
1041 fprintf(file,"Atom Po\n"); in create_libqchem_file()
1042 fprintf(file,"0\n"); in create_libqchem_file()
1043 fprintf(file,"Atom At\n"); in create_libqchem_file()
1044 fprintf(file,"0\n"); in create_libqchem_file()
1045 fprintf(file,"Atom Rn\n"); in create_libqchem_file()
1046 fprintf(file,"0\n"); in create_libqchem_file()
1047 fprintf(file,"Atom Fr\n"); in create_libqchem_file()
1048 fprintf(file,"0\n"); in create_libqchem_file()
1049 fprintf(file,"Atom Ra\n"); in create_libqchem_file()
1050 fprintf(file,"0\n"); in create_libqchem_file()
1051 fprintf(file,"Atom Ac\n"); in create_libqchem_file()
1052 fprintf(file,"0\n"); in create_libqchem_file()
1053 fprintf(file,"Atom Ce\n"); in create_libqchem_file()
1054 fprintf(file,"0\n"); in create_libqchem_file()
1055 fprintf(file,"Atom Pr\n"); in create_libqchem_file()
1056 fprintf(file,"0\n"); in create_libqchem_file()
1057 fprintf(file,"Atom Nd\n"); in create_libqchem_file()
1058 fprintf(file,"0\n"); in create_libqchem_file()
1059 fprintf(file,"Atom Pm\n"); in create_libqchem_file()
1060 fprintf(file,"0\n"); in create_libqchem_file()
1061 fprintf(file,"Atom Sm\n"); in create_libqchem_file()
1062 fprintf(file,"0\n"); in create_libqchem_file()
1063 fprintf(file,"Atom Eu\n"); in create_libqchem_file()
1064 fprintf(file,"0\n"); in create_libqchem_file()
1065 fprintf(file,"Atom Gd\n"); in create_libqchem_file()
1066 fprintf(file,"0\n"); in create_libqchem_file()
1067 fprintf(file,"Atom Tb\n"); in create_libqchem_file()
1068 fprintf(file,"0\n"); in create_libqchem_file()
1069 fprintf(file,"Atom Dy\n"); in create_libqchem_file()
1070 fprintf(file,"0\n"); in create_libqchem_file()
1071 fprintf(file,"Atom Ho\n"); in create_libqchem_file()
1072 fprintf(file,"0\n"); in create_libqchem_file()
1073 fprintf(file,"Atom Er\n"); in create_libqchem_file()
1074 fprintf(file,"0\n"); in create_libqchem_file()
1075 fprintf(file,"Atom Tm\n"); in create_libqchem_file()
1076 fprintf(file,"0\n"); in create_libqchem_file()
1077 fprintf(file,"Atom Yb\n"); in create_libqchem_file()
1078 fprintf(file,"0\n"); in create_libqchem_file()
1079 fprintf(file,"Atom Lu\n"); in create_libqchem_file()
1080 fprintf(file,"0\n"); in create_libqchem_file()
1081 fprintf(file,"Atom X\n"); in create_libqchem_file()
1082 fprintf(file,"0\n"); in create_libqchem_file()
1083 fprintf(file,"Atom Th\n"); in create_libqchem_file()
1084 fprintf(file,"0\n"); in create_libqchem_file()
1085 fprintf(file,"Atom Pa\n"); in create_libqchem_file()
1086 fprintf(file,"0\n"); in create_libqchem_file()
1087 fprintf(file,"Atom U\n"); in create_libqchem_file()
1088 fprintf(file,"0\n"); in create_libqchem_file()
1089 fprintf(file,"Atom Np\n"); in create_libqchem_file()
1090 fprintf(file,"0\n"); in create_libqchem_file()
1091 fprintf(file,"Atom Pu\n"); in create_libqchem_file()
1092 fprintf(file,"0\n"); in create_libqchem_file()
1093 fprintf(file,"Atom Am\n"); in create_libqchem_file()
1094 fprintf(file,"0\n"); in create_libqchem_file()
1095 fprintf(file,"Atom Cm\n"); in create_libqchem_file()
1096 fprintf(file,"0\n"); in create_libqchem_file()
1097 fprintf(file,"Atom Bk\n"); in create_libqchem_file()
1098 fprintf(file,"0\n"); in create_libqchem_file()
1099 fprintf(file,"Atom Cf\n"); in create_libqchem_file()
1100 fprintf(file,"0\n"); in create_libqchem_file()
1101 fprintf(file,"Atom Es\n"); in create_libqchem_file()
1102 fprintf(file,"0\n"); in create_libqchem_file()
1103 fprintf(file,"Atom Fm\n"); in create_libqchem_file()
1104 fprintf(file,"0\n"); in create_libqchem_file()
1105 fprintf(file,"Atom Md\n"); in create_libqchem_file()
1106 fprintf(file,"0\n"); in create_libqchem_file()
1107 fprintf(file,"Atom No\n"); in create_libqchem_file()
1108 fprintf(file,"0\n"); in create_libqchem_file()
1109 fprintf(file,"Atom Lr\n"); in create_libqchem_file()
1110 fprintf(file,"0\n"); in create_libqchem_file()
1111 fclose(file); in create_libqchem_file()