1title "NiO tiny cluster"
2
3Start  bq_nio
4
5title "old bq input"
6
7echo
8
9charge -18
10
11geometry o noprint noautosym
12  O 0 0 0
13  symmetry c2v
14end
15geometry ni noprint  noautosym noautoz
16  bq 0 0 -2.1 charge +0.5
17  Ni 0 0 0
18  bq 0 0  2.1 charge +0.5
19  symmetry c2v
20end
21
22geometry  nio_old units angstrom noautoz noprint noautosym
23  bqn    0     2.1   0.0 charge +2
24  bqn    0    -2.1   0.0 charge +2
25  bqn   2.1    0.0   0.0 charge +2
26  bqn  -2.1    0.0   0.0 charge +2
27   O     0     0     0
28   Ni    0     0     2.1
29  bq     0     2.1   2.1 charge -2
30  bq     0    -2.1   2.1 charge -2
31  bq    2.1    0     2.1 charge -2
32  bq   -2.1    0     2.1 charge -2
33  bq     0     0     4.2 charge -2
34   Ni    0     0    -2.1
35  bq     0     2.1  -2.1 charge -2
36  bq     0    -2.1  -2.1 charge -2
37  bq    2.1    0    -2.1 charge -2
38  bq   -2.1    0    -2.1 charge -2
39  bq     0     0    -4.2 charge -2
40  symmetry c2v
41end
42
43
44basis "ao basis" spherical
45  ni library "Wachters+f"
46  o library "DZP (Dunning)"
47END
48
49dft
50  direct
51  mulliken
52  mult 1
53  odft
54  xc hfexch
55  convergence energy 1d-8
56end
57
58set geometry ni
59charge +3
60dft
61  odft
62  mult 3
63  vectors input atomic output  nia.mos
64end
65task dft ignore
66
67set geometry ni
68charge +3
69dft
70  odft
71  mult -3
72  vectors input atomic output  nib.mos
73end
74task dft ignore
75
76set geometry o
77charge -2
78dft
79  odft
80  mult 1
81  vectors input atomic output  o.mos
82end
83task dft ignore
84
85charge -10
86set geometry nio_old
87dft
88  mult 1
89  odft
90  vectors input fragment o.mos \
91    nia.mos nib.mos output nio.mos
92  iterations 100
93end
94
95task dft energy
96
97title "new bq input"
98#remember to:
99#1)  add nocenter to geometry object
100#2)  assign charge relative to the geometry object (not to geom+bq together)
101
102charge +2
103
104geometry  nio_new units angstrom noautoz nocenter noprint noautosym
105  O     0     0     0
106  Ni    0     0     2.1
107  Ni    0     0    -2.1
108  symmetry c2v
109end
110
111bq
112    0     2.1   0.0  +2
113    0    -2.1   0.0  +2
114   2.1    0.0   0.0  +2
115  -2.1    0.0   0.0  +2
116    0     2.1   2.1  -2
117    0    -2.1   2.1  -2
118   2.1    0     2.1  -2
119  -2.1    0     2.1  -2
120    0     0     4.2  -2
121    0     2.1  -2.1  -2
122    0    -2.1  -2.1  -2
123   2.1    0    -2.1  -2
124  -2.1    0    -2.1  -2
125    0     0    -4.2  -2
126end
127
128set geometry nio_new
129
130dft
131  mult 1
132  odft
133  vectors input fragment o.mos \
134    nia.mos nib.mos output nio_new.mos
135end
136
137task dft energy
138
139