source:
tests/regression/Parser/Mpqc/pre/testCLHF.in@
88bb6b
| Last change on this file since 88bb6b was 4cbca0, checked in by , 15 years ago | |
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| File size: 357 bytes | |
| Rev | Line | |
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| [673c7f] | 1 | mpqc: ( |
| 2 | savestate = no | |
| 3 | do_gradient = yes | |
| [4cbca0] | 4 | mole<CLHF>: ( |
| [673c7f] | 5 | molecule = $:molecule |
| [4cbca0] | 6 | basis = $:basis |
| 7 | maxiter = 1000 | |
| 8 | memory = 16000000 | |
| [673c7f] | 9 | ) |
| 10 | ) | |
| 11 | molecule<Molecule>: ( | |
| 12 | unit = angstrom | |
| 13 | { atoms geometry } = { | |
| [4cbca0] | 14 | O [ -0.505735 0 0 ] |
| 15 | H [ 0.252867 0 0.504284 ] | |
| 16 | H [ 0.252867 0 -0.504284 ] | |
| [673c7f] | 17 | } |
| 18 | ) | |
| 19 | basis<GaussianBasisSet>: ( | |
| 20 | name = "3-21G" | |
| 21 | molecule = $:molecule | |
| 22 | ) |
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