Candidate_v1.6.1
|
Last change
on this file since a844d8 was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago |
|
Converted validate subfolder into autotest suite.
- so long only for target check0.
|
-
Property mode
set to
100644
|
|
File size:
1017 bytes
|
| Rev | Line | |
|---|
| [398fcd] | 1 | % -*- KeyVal -*-
|
|---|
| 2 |
|
|---|
| 3 | molecule<Molecule>: (
|
|---|
| 4 | symmetry = C1
|
|---|
| 5 | angstroms = no
|
|---|
| 6 | charge = [ 0.1 0.1 0.1 0.1 ]
|
|---|
| 7 | include_q = 0 % set to 0 for QM/MM
|
|---|
| 8 | include_qq = 0 % set to 0 for QM/MM
|
|---|
| 9 | { atoms geometry } = {
|
|---|
| 10 | Q [ 0.0 0.0 2.0 ]
|
|---|
| 11 | Q [ 0.0 0.0 -2.0 ]
|
|---|
| 12 | Q [ 4.0 0.0 0.0 ]
|
|---|
| 13 | Q [ -4.0 0.0 0.0 ]
|
|---|
| 14 | O [ 0.0000 0.0000 0.7450 ]
|
|---|
| 15 | H [ 1.4000 0.0000 -0.4000 ]
|
|---|
| 16 | H [ -1.4000 0.0000 -0.4000 ]
|
|---|
| 17 | }
|
|---|
| 18 | )
|
|---|
| 19 |
|
|---|
| 20 | basis<GaussianBasisSet>: (
|
|---|
| 21 | name = "3-21G*"
|
|---|
| 22 | molecule = $:molecule
|
|---|
| 23 | )
|
|---|
| 24 |
|
|---|
| 25 | mpqc: (
|
|---|
| 26 | checkpoint = no
|
|---|
| 27 | savestate = no
|
|---|
| 28 | do_energy = yes
|
|---|
| 29 | do_gradient = yes
|
|---|
| 30 | mole<CLHF>: (
|
|---|
| 31 | molecule = $:molecule
|
|---|
| 32 | basis = $:basis
|
|---|
| 33 | memory = 16000000
|
|---|
| 34 | guess_wavefunction<CLHF>: (
|
|---|
| 35 | molecule = $:molecule
|
|---|
| 36 | basis<GaussianBasisSet>: (
|
|---|
| 37 | molecule = $:molecule
|
|---|
| 38 | name = "STO-3G"
|
|---|
| 39 | )
|
|---|
| 40 | memory = 16000000
|
|---|
| 41 | )
|
|---|
| 42 | )
|
|---|
| 43 | )
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
