source:
tests/regression/Parser/Psi3/pre/testrohf.psi
| Last change on this file was 752bb4, checked in by , 13 years ago | |
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| File size: 206 bytes | |
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| 1 | psi:( |
| 2 | label = "cc-pVTZ SCF H2" |
| 3 | jobtype = sp |
| 4 | wfn = scf |
| 5 | maxiter = 80 |
| 6 | reference = rohf |
| 7 | basis = "cc-pVTZ" |
| 8 | freeze_core = no |
| 9 | units = bohr |
| 10 | geometry = ( |
| 11 | ( H 0 0 -0.37 ) |
| 12 | ( H 0 0 0.37 ) |
| 13 | ) |
| 14 | origin = (0.0 0.0 0.0) |
| 15 | ) |
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