source:
tests/regression/Parser/Mpqc/post/testMBPT2.in@
fe02bf
| Last change on this file since fe02bf was 4cbca0, checked in by , 14 years ago | |
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| File size: 449 bytes | |
| Rev | Line | |
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| [673c7f] | 1 | mpqc: ( |
| 2 | savestate = no | |
| 3 | do_gradient = yes | |
| 4 | mole<MBPT2>: ( | |
| 5 | basis = $:basis | |
| 6 | molecule = $:molecule | |
| [4cbca0] | 7 | memory = 16000000 |
| [673c7f] | 8 | reference<CLHF>: ( |
| [bb74ba] | 9 | maxiter = 1000 |
| [673c7f] | 10 | basis = $:basis |
| 11 | molecule = $:molecule | |
| [4cbca0] | 12 | memory = 16000000 |
| [673c7f] | 13 | ) |
| 14 | ) | |
| 15 | ) | |
| 16 | molecule<Molecule>: ( | |
| 17 | unit = angstrom | |
| 18 | { atoms geometry } = { | |
| [4cbca0] | 19 | O [ -0.505735 0 0 ] |
| 20 | H [ 0.252867 0 0.504284 ] | |
| 21 | H [ 0.252867 0 -0.504284 ] | |
| [673c7f] | 22 | } |
| 23 | ) | |
| 24 | basis<GaussianBasisSet>: ( | |
| 25 | name = "3-21G" | |
| 26 | molecule = $:molecule | |
| 27 | ) |
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