source:
src/bin/mpqc/validate/input/rksch2.in@
42a775
| Last change on this file since 42a775 was 5d30c1, checked in by , 13 years ago | |
|---|---|
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| File size: 183 bytes | |
| Rev | Line | |
|---|---|---|
| [5d30c1] | 1 | |
| 2 | multiplicity: 3 | |
| 3 | molecule: | |
| 4 | C 0.000 0.000 -0.100 | |
| 5 | H 0.000 0.857 0.596 | |
| 6 | H 0.000 -0.857 0.596 | |
| 7 | ||
| 8 | optimize: yes | |
| 9 | checkpoint: no | |
| 10 | ||
| 11 | method: RKS (xc = XALPHA) | |
| 12 | ||
| 13 | basis: 6-31G* |
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