source:
src/bin/mpqc/validate/methods/osshf.in@
516fb4
| Last change on this file since 516fb4 was 5d30c1, checked in by , 13 years ago | |
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| File size: 659 bytes | |
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| 1 | % emacs should use -*- KeyVal -*- mode |
| 2 | % molecule specification |
| 3 | molecule<Molecule>: ( |
| 4 | symmetry = C2V |
| 5 | unit = angstrom |
| 6 | { atoms geometry } = { |
| 7 | C [ 0.000 0.000 -0.100] |
| 8 | H [ 0.000 0.857 0.596] |
| 9 | H [ 0.000 -0.857 0.596] |
| 10 | } |
| 11 | ) |
| 12 | mpqc: ( |
| 13 | checkpoint = no |
| 14 | savestate = no |
| 15 | do_gradient = yes |
| 16 | mole<OSSHF>: ( |
| 17 | molecule = $:molecule |
| 18 | basis<GaussianBasisSet>: ( |
| 19 | name = "6-311G**" |
| 20 | molecule = $:molecule |
| 21 | ) |
| 22 | memory = 16000000 |
| 23 | guess_wavefunction<OSSHF>: ( |
| 24 | molecule = $:molecule |
| 25 | memory = 8000000 |
| 26 | basis<GaussianBasisSet>: ( |
| 27 | name = "STO-3G" |
| 28 | molecule = $:molecule |
| 29 | ) |
| 30 | ) |
| 31 | ) |
| 32 | ) |
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