source:
ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1.qci
| Last change on this file was 398fcd, checked in by , 9 years ago | |
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| File size: 399 bytes | |
| Line | |
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| 1 | test_symmetry: |
| 2 | c2v c2 c1 |
| 3 | test_basis: |
| 4 | STO-3G 6-311G** |
| 5 | method: |
| 6 | scf |
| 7 | followed: |
| 8 | |
| 9 | fzv: |
| 10 | |
| 11 | fixed: |
| 12 | |
| 13 | test_method: |
| 14 | scf mp2 |
| 15 | frequencies: |
| 16 | no |
| 17 | label: |
| 18 | water test series |
| 19 | socc: |
| 20 | auto |
| 21 | state: |
| 22 | 1 |
| 23 | optimize: |
| 24 | no |
| 25 | docc: |
| 26 | auto |
| 27 | fzc: |
| 28 | |
| 29 | molecule: |
| 30 | O 0.000000000 0 0.369372944 |
| 31 | H 0.783975899 0 -0.184686472 |
| 32 | H -0.783975899 0 -0.184686472 |
| 33 | |
| 34 | grid: |
| 35 | default |
| 36 | test_calc: |
| 37 | energy opt |
| 38 | basis: |
| 39 | STO-3G |
| 40 | checkpoint: |
| 41 | no |
| 42 | restart: |
| 43 | no |
| 44 | symmetry: |
| 45 | c1 |
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