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ncpchem:example_inputs
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ncpchem:example_inputs [2023/12/22 06:17] 54.218.254.11 old revision restored (2011/01/04 18:27) |
ncpchem:example_inputs [2024/06/29 20:51] (current) 111.225.148.46 old revision restored (2023/08/27 13:03) |
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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.1703222255.txt.gz ยท Last modified: 2023/12/22 06:17 by 54.218.254.11
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