source:
tests/regression/Atoms/Remove/post/test.in@
fe02bf
| Last change on this file since fe02bf was 61d69a4, checked in by , 14 years ago | |
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| File size: 395 bytes | |
| Rev | Line | |
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| [3610bb] | 1 | % Created by MoleCuilder |
| 2 | mpqc: ( | |
| 3 | savestate = no | |
| 4 | do_gradient = yes | |
| 5 | mole<MBPT2>: ( | |
| 6 | basis = $:basis | |
| 7 | molecule = $:molecule | |
| [61d69a4] | 8 | memory = 16000000 |
| [3610bb] | 9 | reference<CLHF>: ( |
| [bb74ba] | 10 | maxiter = 1000 |
| [3610bb] | 11 | basis = $:basis |
| 12 | molecule = $:molecule | |
| [61d69a4] | 13 | memory = 16000000 |
| [3610bb] | 14 | ) |
| 15 | ) | |
| 16 | ) | |
| 17 | molecule<Molecule>: ( | |
| 18 | unit = angstrom | |
| 19 | { atoms geometry } = { | |
| 20 | } | |
| 21 | ) | |
| 22 | basis<GaussianBasisSet>: ( | |
| 23 | name = "3-21G" | |
| 24 | molecule = $:molecule | |
| 25 | ) |
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