source:
tests/regression/Parser/Mpqc/pre/testCLKS.in@
a844d8
| Last change on this file since a844d8 was 3fb9ab, checked in by , 9 years ago | |
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| File size: 432 bytes | |
| Rev | Line | |
|---|---|---|
| [673c7f] | 1 | mpqc: ( |
| [e3c4c5] | 2 | checkpoint = no |
| [3fb9ab] | 3 | restart = no |
| [673c7f] | 4 | savestate = no |
| 5 | do_gradient = yes | |
| [4cbca0] | 6 | mole<CLKS>: ( |
| 7 | functional<StdDenFunctional>:(name=B3LYP) | |
| [673c7f] | 8 | molecule = $:molecule |
| [4cbca0] | 9 | basis = $:basis |
| 10 | maxiter = 1000 | |
| 11 | memory = 16000000 | |
| [673c7f] | 12 | ) |
| 13 | ) | |
| 14 | molecule<Molecule>: ( | |
| 15 | unit = angstrom | |
| 16 | { atoms geometry } = { | |
| [4cbca0] | 17 | O [ -0.505735 0 0 ] |
| 18 | H [ 0.252867 0 0.504284 ] | |
| 19 | H [ 0.252867 0 -0.504284 ] | |
| [673c7f] | 20 | } |
| 21 | ) | |
| 22 | basis<GaussianBasisSet>: ( | |
| 23 | name = "3-21G" | |
| 24 | molecule = $:molecule | |
| 25 | ) |
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