1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
|
% emacs should use -*- KeyVal -*- mode
molecule<Molecule>: (
symmetry = C1
unit = angstrom
{ atoms geometry } = {
O [ 0.00000000 0.00000000 0.37000000 ]
H [ 0.78000000 0.00000000 -0.18000000 ]
H [ -0.78000000 0.00000000 -0.18000000 ]
}
)
basis<GaussianBasisSet>: (
name = "STO-3G"
molecule = $:molecule
)
mpqc: (
checkpoint = no
savestate = no
% MP2 is the new class. Change MP2 to MBPT2 to test
% against the standard MP2 code
mole<MP2>: (
molecule = $:molecule
basis = $:basis
reference<CLHF>: (
molecule = $:molecule
basis = $:basis
memory = 16000000
)
)
)
|
