source:
tests/regression/Atoms/Add/post/test.in
| Last change on this file was 3fb9ab, checked in by , 8 years ago | |
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| File size: 443 bytes | |
| Rev | Line | |
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| [673c7f] | 1 | % Created by MoleCuilder |
| 2 | mpqc: ( | |
| [e3c4c5] | 3 | checkpoint = no |
| [3fb9ab] | 4 | restart = no |
| [673c7f] | 5 | savestate = no |
| 6 | do_gradient = yes | |
| 7 | mole<MBPT2>: ( | |
| 8 | basis = $:basis | |
| 9 | molecule = $:molecule | |
| [61d69a4] | 10 | memory = 16000000 |
| [673c7f] | 11 | reference<CLHF>: ( |
| [bb74ba] | 12 | maxiter = 1000 |
| [673c7f] | 13 | basis = $:basis |
| 14 | molecule = $:molecule | |
| [61d69a4] | 15 | memory = 16000000 |
| [673c7f] | 16 | ) |
| 17 | ) | |
| 18 | ) | |
| 19 | molecule<Molecule>: ( | |
| 20 | unit = angstrom | |
| 21 | { atoms geometry } = { | |
| [e9dc19] | 22 | H [ 10 10 10 ] |
| [673c7f] | 23 | } |
| 24 | ) | |
| 25 | basis<GaussianBasisSet>: ( | |
| 26 | name = "3-21G" | |
| 27 | molecule = $:molecule | |
| 28 | ) |
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