1%
2% $Id$
3%
4\label{sec:knownbasis}
5
6Basis sets and effective core potentials were obtained (1/1/2002) from
7the Extensible Computational Chemistry Environment (ECCE) Basis Set
8Database, as developed and distributed by the Molecular Science
9Computing Facility, Environmental and Molecular Sciences Laboratory
10which is part of the Pacific Northwest National Laboratory, P.O. Box
11999, Richland, Washington 99352, USA, and is funded by the
12U.S. Department of Energy.  The Pacific Northwest National Laboratory
13is a multi-program laboratory operated by Battelle Memorial Institute
14for the U.S. Department of Energy under contract DE-AC05-76RL01830.
15Contact David Feller (\verb+df_feller@pnl.gov+) or Deborah Gracio
16(\verb+gracio@pnl.gov+) for further information.
17
18The names in the NWChem library are consistent with those in the ECCE
19database and thus may include spaces.  The standard NWChem input
20routines require that strings including spaces are enclosed in
21quotation marks (\verb+"..."+) or that blanks are escaped with a
22backslash.  As a convenience, basis set names may also have the blanks
23replaced with underscores.  Thus, the following all yield the same
24basis set for oxygen
25\begin{verbatim}
26  oxygen library "DZP + Diffuse (Dunning)"
27  oxygen library DZP\ +\ Diffuse\ (Dunning)
28  oxygen library DZP_+_Diffuse_(Dunning)
29\end{verbatim}
30
31Case may be ignored when specifying basis set names, but otherwise
32names should be specified exactly as provided below.  A good method is
33just to cut/paste from the WWW pages since they were generated
34electronically from the library source.
35
36Errors found in the basis set library of NWChem version 4.4 have been corrected in
37the current library of NWChem version 4.6. The changes are listed below:
38
39\begin{enumerate}
40
41\item Basis Set \verb#"Stuttgart RLC ECP"# \newline
42 Element: I \newline
43 Effective core potential has been changed and now conforms to the published from by Bergner et al. (Mol. Phys. 1993).
44
45\end{enumerate}
46
47
48Errors found in the basis set library of NWChem version 4.0 have been corrected in
49the current library of NWChem version 4.1. The changes are listed below:
50
51\begin{enumerate}
52
53\item Basis Set \verb#"aug-cc-pVTZ"# \newline
54 Element: Br \newline
55 Correction of the diffuse s-exponent from 0.041601 to 0.045593.
56
57\item Basis Set \verb#"cc-pV5Z"# \newline
58 Element: Ar \newline
59 Questionable contraction coefficients were replaced with HF AO's.
60
61\item Basis Set \verb#"Stuttgart RSC 1997 ECP"# \newline
62 Element: Ba \newline
63 This basis was called Stuttgart RSC ECP in version 4.0.
64 The 4th s- and p-primitive are now uncontracted.
65
66\item ECP \verb#"LANL2DZ ECP"# \newline
67 Element: K and Ca \newline
68 The ECP was defined with a core of 18 electrons, inconsistent with the other
69 elements in this series (3d has 10 electron core). The ECP has been replaced
70 with the Hay-Wadt ECP used in Hay-Wadt VDZ.
71
72\end{enumerate}
73
74IMPORTANT NOTE:
75The Stuttgart basis set and ECP developers have recently developed a new set of
76Stuttgart RSC ECP's for the Lanthanide series of elements. This new set is
77now called "Stuttgart RSC ECP", while the previous, and most widely used,
78set has been renamed to "Stuttgart RSC 1997 ECP" in both the EMSL Basis Set
79library and in the NWChem basis set library.
80
81Relativistic contractions of standard basis sets for use in the Douglas-Kroll
82and Dyall-modified-Dirac method have also been included in the library. These
83are identified by tags following the standard basis set name.  \newline
84
85For the Douglas-Kroll method the tag \verb+dk+ should be specified:
86
87\begin{verbatim}
88  oxygen library cc-pVDZ_DK
89\end{verbatim}
90
91For the Dyall-modified-Dirac (DMD) method three tags should be specified. The
92first is a tag for the nuclear model, which can be \verb+pt+ or \verb+fi+ for
93a point or a finite Gaussian model (see Section\ref{sec:geom}).  The second
94is a tag for the relativistic Hamiltonian: \verb+sf+ is for the spin-free
95modified Dirac Hamiltonian. The third tags the component type, \verb+fw+ for
96the atomic FW transformed large component, \verb+lc+ for the large component
97and \verb+sc+ for the small component:
98\begin{verbatim}
99    oxygen library cc-pvdz_pt_sf_fw
100    oxygen library cc-pvdz_pt_sf_lc
101\end{verbatim}
102Basis sets which are available with either the DmD or DK contractions are
103indicated in the list below. Additional DmD basis sets are available in the
104directory \verb#nwchem/contrib/basissets/Dyall_DMD#.
105
106\sloppy
107Here is a list of known all-electron non-relativistic, DK and DmD basis sets,
108effective core potentials with their respective basis sets, fitting basis sets,
109and Polarization, Diffuse and Core-valence sets of functions,
110along with the elements included for each. Additional information about each
111basis set in the NWChem library can be obtained from the online
112\htmladdnormallink{EMSL Gaussian Basis Set library}
113{http://www.emsl.pnl.gov:2080/forms/basisform.html}.
114
115Standard all-electron basis sets:
116
117\begin{enumerate}
118
119\item Basis Set \verb#"STO-2G"# (number of atoms 21)  \newline
120  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sr
121
122
123\item Basis Set \verb#"STO-3G"# (number of atoms 53)  \newline
124  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
125 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
126 Sb Te I
127
128
129\item Basis Set \verb#"STO-6G"# (number of atoms 36)  \newline
130  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
131 Fe Co Ni Cu Zn Ga Ge As Se Br Kr
132
133
134\item Basis Set \verb#"STO-3G*"# (number of atoms 18)  \newline
135  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
136
137
138\item Basis Set \verb#"3-21G"# (number of atoms 55)  \newline
139  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
140 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
141 Sb Te I Xe Cs
142
143
144\item Basis Set \verb#"3-21++G"# (number of atoms 18)  \newline
145  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
146
147
148\item Basis Set \verb#"3-21G*"# (number of atoms 18)  \newline
149  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
150
151
152\item Basis Set \verb#"3-21++G*"# (number of atoms 18)  \newline
153  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
154
155
156\item Basis Set \verb#"3-21GSP"# (number of atoms 18)  \newline
157  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
158
159
160\item Basis Set \verb#"4-22GSP"# (number of atoms 18)  \newline
161  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
162
163\item Basis Set \verb#"4-31G"# (number of atoms 13)  \newline
164  H He Li Be B C N O F Ne P S Cl
165
166
167\item Basis Set \verb#"6-31G"# (number of atoms 30)  \newline
168  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
169 Fe Co Ni Cu Zn
170
171
172\item Basis Set \verb#"6-31G*"# (number of atoms 30)  \newline
173  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
174 Fe Co Ni Cu Zn
175
176
177\item Basis Set \verb#"6-31G**"# (number of atoms 30)  \newline
178  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
179 Fe Co Ni Cu Zn
180
181
182\item Basis Set \verb#"6-31++G"# (number of atoms 20)  \newline
183  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
184
185
186\item Basis Set \verb#"6-31++G*"# (number of atoms 18)  \newline
187  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
188
189
190\item Basis Set \verb#"6-31++G**"# (number of atoms 18)  \newline
191  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
192
193
194\item Basis Set \verb#"6-31+G*"# (number of atoms 18)  \newline
195  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
196
197
198\item Basis Set \verb#"6-31G(3df,3pd)"# (number of atoms 18)  \newline
199  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
200
201
202\item Basis Set \verb#"6-31G-Blaudeau"# (number of atoms 2)  \newline
203  K Ca
204
205\item Basis Set \verb#"6-31G*-Blaudeau"# (number of atoms 2)  \newline
206  K Ca
207
208
209\item Basis Set \verb#"6-311G"# (number of atoms 25)  \newline
210  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I
211
212
213
214\item Basis Set \verb#"6-311G*"# (number of atoms 25)  \newline
215  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I
216
217
218
219\item Basis Set \verb#"6-311G**"# (number of atoms 25)  \newline
220  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I
221
222
223
224\item Basis Set \verb#"6-311++G**"# (number of atoms 10)  \newline
225  H He Li Be B C N O F Ne
226
227
228\item Basis Set \verb#"6-311++G(2d,2p)"# (number of atoms 20)  \newline
229  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
230
231
232\item Basis Set \verb#"6-311G(2df,2pd)"# (number of atoms 12)  \newline
233  H He Li Be B C N O F Ne K Ca
234
235
236\item Basis Set \verb#"6-311+G*"# (number of atoms 10)  \newline
237  H He Li Be B C N O F Ne
238
239
240\item Basis Set \verb#"6-311++G(3df,3pd)"# (number of atoms 18)  \newline
241  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
242
243\item Basis Set \verb#"MINI (Huzinaga)"# (number of atoms 20)  \newline
244  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
245
246
247\item Basis Set \verb#"MINI (Scaled)"# (number of atoms 20)  \newline
248  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
249
250
251\item Basis Set \verb#"MIDI (Huzinaga)"# (number of atoms 19)  \newline
252  H He Li Be B C N O F Ne Na Al Si P S Cl Ar K Cs
253
254
255\item Basis Set \verb#"MIDI!"# (number of atoms 11)  \newline
256  H C N O F Si P S Cl Br I
257
258
259\item Basis Set \verb#"SV (Dunning-Hay)"# (number of atoms 9)  \newline
260  H Li Be B C N O F Ne
261
262
263\item Basis Set \verb#"SVP (Dunning-Hay)"# (number of atoms 9)  \newline
264  H Li Be B C N O F Ne
265
266
267\item Basis Set \verb#"SVP + Diffuse (Dunning-Hay)"# (number of atoms 9)  \newline
268  H Li Be B C N O F Ne
269
270
271\item Basis Set \verb#"TZ (Dunning)"# (number of atoms 8)  \newline
272  H Li B C N O F Ne
273
274
275\item Basis Set \verb#"Chipman DZP + Diffuse"# (number of atoms 6)  \newline
276  H B C N O F
277
278
279\item Basis Set \verb#"DZ (Dunning)"# (number of atoms 13)  \newline
280  H Li B C N O F Ne Al Si P S Cl
281
282
283\item Basis Set \verb#"DZP (Dunning)"# (number of atoms 13)  \newline
284  H Li B C N O F Ne Al Si P S Cl
285
286\item Basis Set \verb#"DZP + Diffuse (Dunning)"# (number of atoms 7)  \newline
287  H B C N O F Ne
288
289
290\item Basis Set \verb#"cc-pVDZ"# (number of atoms 24)  \newline
291  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
292
293
294\item Basis Set \verb#"cc-pVTZ"# (number of atoms 24)  \newline
295  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
296
297
298\item Basis Set \verb#"cc-pVQZ"# (number of atoms 22)  \newline
299  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se
300
301
302\item Basis Set \verb#"cc-pV5Z"# (number of atoms 24)  \newline
303  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
304
305
306\item Basis Set \verb#"cc-pV6Z"# (number of atoms 14)  \newline
307  H He B C N O F Ne Al Si P S Cl Ar
308
309
310\item Basis Set \verb#"pV6Z"# (number of atoms 4)  \newline
311  H C N O
312
313
314\item Basis Set \verb#"cc-pVDZ(seg-opt)"# (number of atoms 24)  \newline
315  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
316
317
318\item Basis Set \verb#"cc-pVTZ(seg-opt)"# (number of atoms 24)  \newline
319  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
320
321
322\item Basis Set \verb#"cc-pVQZ(seg-opt)"# (number of atoms 4)  \newline
323  H He C O
324
325\item Basis Set \verb#"cc-pCVDZ"# (number of atoms 12)  \newline
326  Li Be B C N O F Ne Na Mg Si Cl
327
328
329\item Basis Set \verb#"cc-pCVTZ"# (number of atoms 13)  \newline
330  Li Be B C N O F Ne Na Mg Si P Cl
331
332
333\item Basis Set \verb#"cc-pCVQZ"# (number of atoms 13)  \newline
334  Li Be B C N O F Ne Na Mg Si P Cl
335
336
337\item Basis Set \verb#"cc-pCV5Z"# (number of atoms 8)  \newline
338  B C N O F Ne Na Mg
339
340
341\item Basis Set \verb#"cc-pCV6Z"# (number of atoms 1)  \newline
342  O
343
344
345\item Basis Set \verb#"aug-cc-pVDZ"# (number of atoms 24)  \newline
346  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
347
348
349\item Basis Set \verb#"aug-cc-pVTZ"# (number of atoms 23)  \newline
350  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br
351
352
353\item Basis Set \verb#"aug-cc-pVQZ"# (number of atoms 24)  \newline
354  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
355
356
357\item Basis Set \verb#"aug-cc-pV5Z"# (number of atoms 20)  \newline
358  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
359
360
361\item Basis Set \verb#"aug-cc-pV6Z"# (number of atoms 14)  \newline
362  H He B C N O F Ne Al Si P S Cl Ar
363
364
365\item Basis Set \verb#"aug-cc-pCVDZ"# (number of atoms 7)  \newline
366  B C N O F Na Mg
367
368
369\item Basis Set \verb#"aug-cc-pCVTZ"# (number of atoms 8)  \newline
370  B C N O F Ne Na Mg
371
372\item Basis Set \verb#"aug-cc-pCVQZ"# (number of atoms 6)  \newline
373  B C N O F Ne
374
375
376\item Basis Set \verb#"aug-cc-pCV5Z"# (number of atoms 5)  \newline
377  B C N O F
378
379
380\item Basis Set \verb#"d-aug-cc-pVDZ"# (number of atoms 8)  \newline
381  H He B C N O F Ne
382
383
384\item Basis Set \verb#"d-aug-cc-pVTZ"# (number of atoms 8)  \newline
385  H He B C N O F Ne
386
387
388\item Basis Set \verb#"d-aug-cc-pVQZ"# (number of atoms 8)  \newline
389  H He B C N O F Ne
390
391
392\item Basis Set \verb#"d-aug-cc-pV5Z"# (number of atoms 8)  \newline
393  H He B C N O F Ne
394
395
396\item Basis Set \verb#"d-aug-cc-pV6Z"# (number of atoms 5)  \newline
397  H B C N O
398
399
400\item Basis Set \verb#"cc-pV(D+d)Z"# (number of atoms 6)  \newline
401  Al Si P S Cl Ar
402
403
404\item Basis Set \verb#"cc-pV(T+d)Z"# (number of atoms 6)  \newline
405  Al Si P S Cl Ar
406
407
408\item Basis Set \verb#"cc-pV(Q+d)Z"# (number of atoms 6)  \newline
409  Al Si P S Cl Ar
410
411\item Basis Set \verb#"cc-pV(5+d)Z"# (number of atoms 6)  \newline
412  Al Si P S Cl Ar
413
414
415\item Basis Set \verb#"cc-pV(6+d)Z"# (number of atoms 6)  \newline
416  Al Si P S Cl Ar
417
418
419\item Basis Set \verb#"aug-cc-pV(D+d)Z"# (number of atoms 6)  \newline
420  Al Si P S Cl Ar
421
422
423\item Basis Set \verb#"aug-cc-pV(T+d)Z"# (number of atoms 6)  \newline
424  Al Si P S Cl Ar
425
426
427\item Basis Set \verb#"aug-cc-pV(Q+d)Z"# (number of atoms 6)  \newline
428  Al Si P S Cl Ar
429
430
431\item Basis Set \verb#"aug-cc-pV(5+d)Z"# (number of atoms 6)  \newline
432  Al Si P S Cl Ar
433
434
435\item Basis Set \verb#"aug-cc-pV(6+d)Z"# (number of atoms 6)  \newline
436  Al Si P S Cl Ar
437
438
439\item Basis Set \verb#"Feller Misc. CVDZ"# (number of atoms 1)  \newline
440  K
441
442
443\item Basis Set \verb#"Feller Misc. CVTZ"# (number of atoms 1)  \newline
444  K
445
446
447\item Basis Set \verb#"Feller Misc. CVQZ"# (number of atoms 1)  \newline
448  K
449
450
451\item Basis Set \verb#"GAMESS VTZ"# (number of atoms 16)  \newline
452  H Be B C N O F Ne Na Mg Al Si P S Cl Ar
453
454\item Basis Set \verb#"GAMESS PVTZ"# (number of atoms 8)  \newline
455  H Be B C N O F Ne
456
457
458\item Basis Set \verb#"Partridge Uncontr. 1"# (number of atoms 36)  \newline
459  Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co
460 Ni Cu Zn Ga Ge As Se Br Kr Rb Sr
461
462
463\item Basis Set \verb#"Partridge Uncontr. 2"# (number of atoms 34)  \newline
464  Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co
465 Ni Cu Zn Ga Ge As Se Br Kr
466
467
468\item Basis Set \verb#"Partridge Uncontr. 3"# (number of atoms 28)  \newline
469  Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co
470 Ni Cu Zn
471
472
473\item Basis Set \verb#"Ahlrichs VDZ"# (number of atoms 36)  \newline
474  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
475 Fe Co Ni Cu Zn Ga Ge As Se Br Kr
476
477
478\item Basis Set \verb#"Ahlrichs pVDZ"# (number of atoms 36)  \newline
479  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
480 Fe Co Ni Cu Zn Ga Ge As Se Br Kr
481
482
483\item Basis Set \verb#"Ahlrichs VTZ"# (number of atoms 36)  \newline
484  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
485 Fe Co Ni Cu Zn Ga Ge As Se Br Kr
486
487
488\item Basis Set \verb#"Ahlrichs TZV"# (number of atoms 34)  \newline
489  Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co
490 Ni Cu Zn Ga Ge As Se Br Kr
491
492
493\item Basis Set \verb#"Binning/Curtiss SV"# (number of atoms 6)  \newline
494  Ga Ge As Se Br Kr
495
496\item Basis Set \verb#"Binning/Curtiss VTZ"# (number of atoms 6)  \newline
497  Ga Ge As Se Br Kr
498
499
500\item Basis Set \verb#"Binning/Curtiss SVP"# (number of atoms 6)  \newline
501  Ga Ge As Se Br Kr
502
503
504\item Basis Set \verb#"Binning/Curtiss VTZP"# (number of atoms 6)  \newline
505  Ga Ge As Se Br Kr
506
507
508\item Basis Set \verb#"McLean/Chandler VTZ"# (number of atoms 8)  \newline
509  Na Mg Al Si P S Cl Ar
510
511
512\item Basis Set \verb#"SV + Rydberg (Dunning-Hay)"# (number of atoms 9)  \newline
513  H Li Be B C N O F Ne
514
515
516\item Basis Set \verb#"SVP + Rydberg (Dunning-Hay)"# (number of atoms 9)  \newline
517  H Li Be B C N O F Ne
518
519
520\item Basis Set \verb#"SVP + Diffuse + Rydberg"# (number of atoms 9)  \newline
521  H Li Be B C N O F Ne
522
523
524\item Basis Set \verb#"DZ + Rydberg (Dunning)"# (number of atoms 12)  \newline
525  H B C N O F Ne Al Si P S Cl
526
527
528\item Basis Set \verb#"DZP + Rydberg (Dunning)"# (number of atoms 12)  \newline
529  H B C N O F Ne Al Si P S Cl
530
531
532\item Basis Set \verb#"DZ + Double Rydberg (Dunning-Hay)"# (number of atoms 12)  \newline
533  H B C N O F Ne Al Si P S Cl
534
535\item Basis Set \verb#"SV + Double Rydberg (Dunning-Hay)"# (number of atoms 9)  \newline
536  H Li Be B C N O F Ne
537
538
539\item Basis Set \verb#"Wachters+f"# (number of atoms 9)  \newline
540  Sc Ti V Cr Mn Fe Co Ni Cu
541
542
543\item Basis Set \verb#"Bauschlicher ANO"# (number of atoms 9)  \newline
544  Sc Ti V Cr Mn Fe Co Ni Cu
545
546\item Basis Set \verb#"NASA Ames ANO"# (number of atoms 12)  \newline
547  H B C N O F Ne Al P Ti Fe Ni
548
549
550\item Basis Set \verb#"NASA Ames cc-pVTZ"# (number of atoms 1)  \newline
551  Ti
552
553
554\item Basis Set \verb#"NASA Ames cc-pVQZ"# (number of atoms 1)  \newline
555  Ti
556
557
558\item Basis Set \verb#"NASA Ames cc-pV5Z"# (number of atoms 1)  \newline
559  Ti
560
561
562\item Basis Set \verb#"NASA Ames cc-pCVTZ"# (number of atoms 1)  \newline
563  Ti
564
565
566\item Basis Set \verb#"NASA Ames cc-pCVQZ"# (number of atoms 1)  \newline
567  Ti
568
569
570\item Basis Set \verb#"NASA Ames cc-pCV5Z"# (number of atoms 1)  \newline
571  Ti
572
573
574\item Basis Set \verb#"Sadlej pVTZ"# (number of atoms 19)  \newline
575  H Li Be C N O F Na Mg Si P S Cl K Ca Br Rb Sr I
576
577
578\item Basis Set \verb#"WTBS"# (number of atoms 84)  \newline
579  He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe
580 Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb
581 Te I Xe Cs Ba La Ce Pr Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir
582 Pt Au Hg Tl Pb Bi Po At Rn
583
584\end{enumerate}
585
586Resolution of Identity (RI) fitting basis sets:
587
588\begin{enumerate}
589
590\item Basis Set \verb#"cc-pVDZ-fit2-1"# (number of atoms 10)  \newline
591  H He Li Be B C N O F Ne
592
593
594\item Basis Set \verb#"cc-pVTZ-fit2-1"# (number of atoms 10)  \newline
595  H He Li Be B C N O F Ne
596
597\end{enumerate}
598
599Density functional specific basis sets:
600
601\begin{enumerate}
602
603\item Basis Set \verb#"DZVP (DFT Orbital)"# (number of atoms 54)  \newline
604  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
605 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
606 Sb Te I Xe
607
608\item Basis Set \verb#"DZVP2 (DFT Orbital)"# (number of atoms 25)  \newline
609  H He Li Be B C N O F Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn
610
611\item Basis Set \verb#"TZVP (DFT Orbital)"# (number of atoms 11)  \newline
612  H C N O F Al Si P S Cl Ar
613
614\end{enumerate}
615
616Density functional Coulomb and Exchange fitting basis sets:
617
618\begin{enumerate}
619
620\item Basis Set \verb#"DGauss A1 DFT Coulomb Fitting"# (number of atoms 54)  \newline
621  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
622 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
623 Sb Te I Xe
624
625
626\item Basis Set \verb#"DGauss A1 DFT Exchange Fitting"# (number of atoms 54)  \newline
627  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
628 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
629 Sb Te I Xe
630
631\item Basis Set \verb#"DGauss A2 DFT Coulomb Fitting"# (number of atoms 28)  \newline
632  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co
633 Ni Cu Zn
634
635
636\item Basis Set \verb#"DGauss A2 DFT Exchange Fitting"# (number of atoms 64)  \newline
637  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co
638 Ni Cu Zn
639
640\item Basis Set \verb#"Ahlrichs Coulomb Fitting"# (number of atoms 70)  \newline
641  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
642 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
643 Sb Te I Xe Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At
644
645\item Basis Set \verb#"DeMon Coulomb Fitting"# (number of atoms 54)  \newline
646  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
647 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
648 Sb Te I Xe
649
650
651\end{enumerate}
652
653Effective core potentials and their respective basis sets:
654
655\begin{enumerate}
656
657\item Basis Set \verb#"Hay-Wadt MB (n+1) ECP"# (number of atoms 32)  \newline
658  K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La
659 Ta W Re Os Ir Pt Au
660
661
662\item ECP \verb#"Hay-Wadt MB (n+1) ECP"# (number of atoms 32)  \newline
663  K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La
664 Ta W Re Os Ir Pt Au
665
666
667\item Basis Set \verb#"Hay-Wadt VDZ (n+1) ECP"# (number of atoms 32)  \newline
668  K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La
669 Ta W Re Os Ir Pt Au
670
671
672\item ECP \verb#"Hay-Wadt VDZ (n+1) ECP"# (number of atoms 32)  \newline
673  K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La
674 Ta W Re Os Ir Pt Au
675
676
677\item Basis Set \verb#"LANL2DZ ECP"# (number of atoms 67)  \newline
678  H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe
679 Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb
680 Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au U Np Pu
681
682
683\item ECP \verb#"LANL2DZ ECP"# (number of atoms 58)  \newline
684  Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br
685 Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W
686 Re Os Ir Pt Au U Np Pu
687
688
689\item Basis Set \verb#"LANL2DZdp ECP"# (number of atoms 19)  \newline
690  H C N O F Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi
691
692
693\item ECP \verb#"LANL2DZdp ECP"# (number of atoms 13)  \newline
694  Si P S Cl Ge As Se Sn Sb Te I Pb Bi
695
696\item Basis Set \verb#"SBKJC VDZ ECP"# (number of atoms 73)  \newline
697  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
698 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn
699 Sb Te I Xe Cs Ba La Ce Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
700
701
702\item ECP \verb#"SBKJC VDZ ECP"# (number of atoms 71)  \newline
703  Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co
704 Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te
705 I Xe Cs Ba La Ce Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
706
707
708\item Basis Set \verb#"CRENBL ECP"# (number of atoms 116)  \newline
709  H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe
710 Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb
711 Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os
712 Ir Pt Au Hg Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No
713 Lr Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo
714
715\item ECP \verb#"CRENBL ECP"# (number of atoms 115)  \newline
716  Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co
717 Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te
718 I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir
719 Pt Au Hg Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
720 Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo
721
722
723\item Basis Set \verb#"CRENBS ECP"# (number of atoms 50)  \newline
724  Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re
725 Os Ir Pt Au Hg Pb Bi Po At Rn Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo
726\item ECP \verb#"CRENBS ECP"# (number of atoms 50)  \newline
727  Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re
728 Os Ir Pt Au Hg Pb Bi Po At Rn Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo
729
730\item Basis Set \verb#"Stuttgart RLC ECP"# (number of atoms 57)  \newline
731  Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Zn Ga Ge As Se Br Kr
732 Rb Sr In Sn Sb Te I Xe Cs Ba Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am Cm
733 Bk Cf Es Fm Md No Lr
734
735
736\item ECP \verb#"Stuttgart RLC ECP"# (number of atoms 57)  \newline
737  Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Zn Ga Ge As Se Br Kr
738 Rb Sr In Sn Sb Te I Xe Cs Ba Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am Cm
739 Bk Cf Es Fm Md No Lr
740
741\item Basis Set \verb#"Stuttgart RSC 1997 ECP"# (number of atoms 64)  \newline
742  K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Cs
743 Ba Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Hf Ta W Re Os Ir Pt Au Hg Ac Th
744 Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Db
745
746
747\item ECP \verb#"Stuttgart RSC 1997 ECP"# (number of atoms 64)  \newline
748  K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Cs
749 Ba Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Hf Ta W Re Os Ir Pt Au Hg Ac Th
750 Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Db
751
752
753\item Basis Set \verb#"Stuttgart RSC Segmented/ECP"# (number of atoms 15)  \newline
754  La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
755
756
757\item ECP \verb#"Stuttgart RSC Segmented/ECP"# (number of atoms 15)  \newline
758  La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
759
760
761\item Basis Set \verb#"Stuttgart RSC ANO/ECP"# (number of atoms 15)  \newline
762  La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
763
764
765\item ECP \verb#"Stuttgart RSC ANO/ECP"# (number of atoms 15)  \newline
766  La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
767
768\item Basis Set \verb#"SDB-cc-pVTZ"# (number of atoms 12)  \newline
769  Ga Ge As Se Br Kr In Sn Sb Te I Xe
770
771
772\item ECP \verb#"SDB-cc-pVTZ"# (number of atoms 12)  \newline
773  Ga Ge As Se Br Kr In Sn Sb Te I Xe
774
775
776\item Basis Set \verb#"SDB-cc-pVQZ"# (number of atoms 12)  \newline
777  Ga Ge As Se Br Kr In Sn Sb Te I Xe
778
779
780\item ECP \verb#"SDB-cc-pVQZ"# (number of atoms 12)  \newline
781  Ga Ge As Se Br Kr In Sn Sb Te I Xe
782
783
784\item Basis Set \verb#"SDB-aug-cc-pVTZ"# (number of atoms 10)  \newline
785  Ga Ge As Se Br In Sn Sb Te I
786
787
788\item ECP \verb#"SDB-aug-cc-pVTZ"# (number of atoms 30)  \newline
789  Ga Ge As Se Br In Sn Sb Te I           Ga Ge As Se Br
790 In Sn Sb Te I
791
792
793\item Basis Set \verb#"SDB-aug-cc-pVQZ"# (number of atoms 10)  \newline
794  Ga Ge As Se Br In Sn Sb Te I
795
796
797\item ECP \verb#"SDB-aug-cc-pVQZ"# (number of atoms 10)  \newline
798  Ga Ge As Se Br In Sn Sb Te I
799
800\end{enumerate}
801
802Douglas-Kroll (DK) all-electron basis sets:
803
804\begin{enumerate}
805
806\item Basis Set \verb#"cc-pVDZ DK"# (number of atoms 20)  \newline
807  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
808
809
810\item Basis Set \verb#"cc-pVTZ DK"# (number of atoms 20)  \newline
811  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
812
813
814\item Basis Set \verb#"cc-pVQZ DK"# (number of atoms 20)  \newline
815  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
816
817
818\item Basis Set \verb#"cc-pV5Z DK"# (number of atoms 20)  \newline
819  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
820
821\end{enumerate}
822
823Dyall's Modified Dirac (DmD) all-electron basis sets:
824
825\begin{enumerate}
826
827\item Basis Set \verb#"cc-pvdz fi sf fw"# (number of atoms 20)  \newline
828  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
829
830
831\item Basis Set \verb#"cc-pvdz fi sf lc"# (number of atoms 20)  \newline
832  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
833
834
835\item Basis Set \verb#"cc-pvdz fi sf sc"# (number of atoms 20)  \newline
836  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
837
838
839\item Basis Set \verb#"cc-pvdz pt sf fw"# (number of atoms 20)  \newline
840  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
841
842
843\item Basis Set \verb#"cc-pvdz pt sf lc"# (number of atoms 20)  \newline
844  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
845
846
847\item Basis Set \verb#"cc-pvdz pt sf sc"# (number of atoms 20)  \newline
848  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
849
850
851\item Basis Set \verb#"cc-pvtz fi sf fw"# (number of atoms 20)  \newline
852  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
853
854
855\item Basis Set \verb#"cc-pvtz fi sf lc"# (number of atoms 20)  \newline
856  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
857
858
859\item Basis Set \verb#"cc-pvtz fi sf sc"# (number of atoms 20)  \newline
860  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
861
862
863\item Basis Set \verb#"cc-pvtz pt sf fw"# (number of atoms 20)  \newline
864  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
865
866
867\item Basis Set \verb#"cc-pvtz pt sf lc"# (number of atoms 20)  \newline
868  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
869
870
871\item Basis Set \verb#"cc-pvtz pt sf sc"# (number of atoms 20)  \newline
872  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
873
874
875\item Basis Set \verb#"cc-pvqz fi sf fw"# (number of atoms 20)  \newline
876  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
877
878
879\item Basis Set \verb#"cc-pvqz fi sf lc"# (number of atoms 20)  \newline
880  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
881
882
883\item Basis Set \verb#"cc-pvqz fi sf sc"# (number of atoms 20)  \newline
884  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
885
886
887\item Basis Set \verb#"cc-pvqz pt sf fw"# (number of atoms 20)  \newline
888  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
889
890
891\item Basis Set \verb#"cc-pvqz pt sf lc"# (number of atoms 20)  \newline
892  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
893
894
895\item Basis Set \verb#"cc-pvqz pt sf sc"# (number of atoms 20)  \newline
896  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
897
898
899\item Basis Set \verb#"cc-pv5z fi sf fw"# (number of atoms 20)  \newline
900  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
901
902
903\item Basis Set \verb#"cc-pv5z fi sf lc"# (number of atoms 20)  \newline
904  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
905
906
907\item Basis Set \verb#"cc-pv5z fi sf sc"# (number of atoms 20)  \newline
908  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
909
910
911\item Basis Set \verb#"cc-pv5z pt sf fw"# (number of atoms 20)  \newline
912  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
913
914
915\item Basis Set \verb#"cc-pv5z pt sf lc"# (number of atoms 20)  \newline
916  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
917
918
919\item Basis Set \verb#"cc-pv5z pt sf sc"# (number of atoms 20)  \newline
920  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
921
922
923\end{enumerate}
924
925Polarization functions:
926
927\begin{enumerate}
928
929\item Basis Set \verb#"STO-3G* Polarization"# (number of atoms 8)  \newline
930  Na Mg Al Si P S Cl Ar
931
932
933\item Basis Set \verb#"3-21G* Polarization"# (number of atoms 8)  \newline
934  Na Mg Al Si P S Cl Ar
935
936
937\item Basis Set \verb#"6-31G* Polarization"# (number of atoms 27)  \newline
938  Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Co Ni
939 Cu Zn
940
941
942\item Basis Set \verb#"6-31G** Polarization"# (number of atoms 29)  \newline
943  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
944 Co Ni Cu Zn
945
946
947\item Basis Set \verb#"6-311G* Polarization"# (number of atoms 23)  \newline
948  Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I
949
950
951\item Basis Set \verb#"6-311G** Polarization"# (number of atoms 25)  \newline
952  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I
953
954
955\item Basis Set \verb#"Pople (2d,2p) Polarization"# (number of atoms 26)  \newline
956  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br
957 Kr
958
959\item Basis Set \verb#"Pople (2df,2pd) Polarization"# (number of atoms 12)  \newline
960  H He Li Be B C N O F Ne K Ca
961
962
963\item Basis Set \verb#"Pople (3df,3pd) Polarization"# (number of atoms 18)  \newline
964  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
965
966\item Basis Set \verb#"HONDO7 Polarization"# (number of atoms 17)  \newline
967  H He Be B C N O F Ne Na Mg Al Si P S Cl Ar
968
969\item Basis Set \verb#"Huzinaga Polarization"# (number of atoms 22)  \newline
970  K Ca Ga Ge As Se Br Kr Rb Sr In Sn Sb Te I Xe Tl Pb Bi Po At Rn
971
972\item Basis Set \verb#"DHMS Polarization"# (number of atoms 15)  \newline
973  H He Li Be B C N O F Ne Al Si P S Cl
974
975\item Basis Set \verb#"Binning-Curtiss (1d) Polarization"# (number of atoms 6)  \newline
976  Ga Ge As Se Br Kr
977
978
979\item Basis Set \verb#"Binning-Curtiss (df) Polarization"# (number of atoms 6)  \newline
980  Ga Ge As Se Br Kr
981
982
983\item Basis Set \verb#"Ahlrichs Polarization"# (number of atoms 36)  \newline
984  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn
985 Fe Co Ni Cu Zn Ga Ge As Se Br Kr
986
987
988\item Basis Set \verb#"Glendening Polarization"# (number of atoms 3)  \newline
989  K Rb Cs
990
991
992\item Basis Set \verb#"Blaudeau Polarization"# (number of atoms 2)  \newline
993  K Ca
994
995\item Basis Set \verb#"LANL2DZdp ECP Polarization"# (number of atoms 19)  \newline
996  H C N O F Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi
997
998\item Basis Set \verb#"Dunning-Hay Rydberg"# (number of atoms 12)  \newline
999  B C N O F Ne Al Si P S Cl Ar
1000
1001
1002\item Basis Set \verb#"Dunning-Hay Double Rydberg"# (number of atoms 12)  \newline
1003  B C N O F Ne Al Si P S Cl Ar
1004
1005\end{enumerate}
1006
1007Diffuse functions:
1008
1009\begin{enumerate}
1010
1011\item Basis Set \verb#"Pople-style Diffuse"# (number of atoms 19)  \newline
1012  H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
1013
1014\item Basis Set \verb#"Dunning-Hay Diffuse"# (number of atoms 9)  \newline
1015  H Li Be B C N O F Ne
1016
1017
1018\item Basis Set \verb#"aug-cc-pVDZ Diffuse"# (number of atoms 24)  \newline
1019  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
1020
1021
1022\item Basis Set \verb#"aug-cc-pVTZ Diffuse"# (number of atoms 23)  \newline
1023  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br
1024
1025
1026\item Basis Set \verb#"aug-cc-pVQZ Diffuse"# (number of atoms 24)  \newline
1027  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
1028
1029
1030\item Basis Set \verb#"aug-cc-pV5Z Diffuse"# (number of atoms 20)  \newline
1031  H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
1032
1033
1034\item Basis Set \verb#"aug-cc-pV6Z Diffuse"# (number of atoms 14)  \newline
1035  H He B C N O F Ne Al Si P S Cl Ar
1036
1037
1038\item Basis Set \verb#"d-aug-cc-pVDZ Diffuse"# (number of atoms 8)  \newline
1039  H He B C N O F Ne
1040
1041
1042\item Basis Set \verb#"d-aug-cc-pVTZ Diffuse"# (number of atoms 8)  \newline
1043  H He B C N O F Ne
1044
1045
1046\item Basis Set \verb#"d-aug-cc-pVQZ Diffuse"# (number of atoms 8)  \newline
1047  H He B C N O F Ne
1048
1049\item Basis Set \verb#"d-aug-cc-pV5Z Diffuse"# (number of atoms 8)  \newline
1050  H He B C N O F Ne
1051
1052
1053\item Basis Set \verb#"d-aug-cc-pV6Z Diffuse"# (number of atoms 5)  \newline
1054  H B C N O
1055
1056\item Basis Set \verb#"aug-cc-pV(D+d)Z Diffuse"# (number of atoms 6)  \newline
1057  Al Si P S Cl Ar
1058
1059
1060\item Basis Set \verb#"aug-cc-pV(T+d)Z Diffuse"# (number of atoms 6)  \newline
1061  Al Si P S Cl Ar
1062
1063
1064\item Basis Set \verb#"aug-cc-pV(Q+d)Z Diffuse"# (number of atoms 6)  \newline
1065  Al Si P S Cl Ar
1066
1067
1068\item Basis Set \verb#"aug-cc-pV(5+d)Z Diffuse"# (number of atoms 6)  \newline
1069  Al Si P S Cl Ar
1070
1071
1072\item Basis Set \verb#"aug-cc-pV(6+d)Z Diffuse"# (number of atoms 6)  \newline
1073  Al Si P S Cl Ar
1074
1075
1076\item Basis Set \verb#"SDB-aug-cc-pVTZ Diffuse"# (number of atoms 10)  \newline
1077  Ga Ge As Se Br In Sn Sb Te I
1078
1079
1080\item Basis Set \verb#"SDB-aug-cc-pVQZ Diffuse"# (number of atoms 10)  \newline
1081  Ga Ge As Se Br In Sn Sb Te I
1082
1083\end{enumerate}
1084
1085Core-valence functions:
1086
1087\begin{enumerate}
1088
1089\item Basis Set \verb#"Core/val. Functions (cc-pCVDZ)"# (number of atoms 12)  \newline
1090  Li Be B C N O F Ne Na Mg Si Cl
1091
1092
1093\item Basis Set \verb#"Core/val. Functions (cc-pCVTZ)"# (number of atoms 13)  \newline
1094  Li Be B C N O F Ne Na Mg Si P Cl
1095
1096
1097\item Basis Set \verb#"Core/val. Functions (cc-pCVQZ)"# (number of atoms 13)  \newline
1098  Li Be B C N O F Ne Na Mg Si P Cl
1099
1100
1101\item Basis Set \verb#"Core/val. Functions (cc-pCV5Z)"# (number of atoms 8)  \newline
1102  B C N O F Ne Na Mg
1103
1104
1105\item Basis Set \verb#"Core/val. Functions (cc-pCV6Z)"# (number of atoms 1)  \newline
1106  O
1107
1108\end{enumerate}
1109
1110\fussy
1111
1112
1113