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ncpchem:example_inputs
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ncpchem:example_inputs [2024/04/18 01:28] 114.119.158.113 old revision restored (2023/08/25 07:30) |
ncpchem:example_inputs [2024/04/21 08:56] 114.119.129.92 old revision restored (2023/11/05 23:36) |
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| - | |||
| - | === Example input file === | ||
| - | |||
| <file txt hf_dc.inp> | <file txt hf_dc.inp> | ||
| **DIRAC | **DIRAC | ||
| Line 37: | Line 34: | ||
| 1..oo | 1..oo | ||
| *END OF | *END OF | ||
| - | </ | ||
| - | |||
| - | === Example molecule file === | ||
| - | |||
| - | The Re basis set is [[ncpchem: | ||
| - | <file txt peter_re.mol> | ||
| - | INTGRL | ||
| - | . | ||
| - | . | ||
| - | C | ||
| - | | ||
| - | H -0.371985 | ||
| - | H -1.249933 | ||
| - | H | ||
| - | H | ||
| - | H -1.249966 | ||
| - | H | ||
| - | H | ||
| - | H | ||
| - | H | ||
| - | H | ||
| - | H | ||
| - | H | ||
| - | H | ||
| - | H | ||
| - | H | ||
| - | H | ||
| - | H -1.337427 | ||
| - | H -0.787617 | ||
| - | LARGE BASIS cc-pVDZ | ||
| - | | ||
| - | C | ||
| - | C | ||
| - | C | ||
| - | C | ||
| - | C | ||
| - | C -0.250350 | ||
| - | C -0.155636 | ||
| - | C | ||
| - | C | ||
| - | C | ||
| - | C -0.506484 | ||
| - | LARGE BASIS cc-pVDZ | ||
| - | | ||
| - | O -0.905077 | ||
| - | LARGE BASIS cc-pVDZ | ||
| - | 17. 1 | ||
| - | Cl | ||
| - | LARGE BASIS cc-pVDZ | ||
| - | 75. 1 | ||
| - | Re | ||
| - | LARGE BASIS pnc_ir | ||
| - | FINISH | ||
| </ | </ | ||
ncpchem/example_inputs.txt ยท Last modified: 2024/04/29 09:18 by 114.119.152.167
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