ForceAnnealing_goodresults
ForceAnnealing_tocheck
| Line | |
|---|
| 1 |
|
|---|
| 2 | test_basis: STO-3G
|
|---|
| 3 | test_method: scf mp2
|
|---|
| 4 | gradient: yes
|
|---|
| 5 | test_molecule: c2h2 c2h2 c2h2 c2h2 c2h2 c2h2
|
|---|
| 6 | cub cub cub cub cub cub
|
|---|
| 7 | test_molecule_symmetry: d2h c2v cs c2 ci c1
|
|---|
| 8 | d2h c2v cs c2 ci c1
|
|---|
| 9 | test_molecule_fzc: 2 2 2 2 2 2
|
|---|
| 10 | 8 8 8 8 8 8
|
|---|
| 11 | test_molecule_fzv: 2 2 2 2 2 2
|
|---|
| 12 | 4 4 4 4 4 4
|
|---|
| 13 |
|
|---|
| 14 | restart: no
|
|---|
| 15 | checkpoint: no
|
|---|
| 16 |
|
|---|
| 17 | label: symmetry test series 1
|
|---|
| 18 |
|
|---|
| 19 | c2h2:
|
|---|
| 20 | H 0.00 0.00 1.65
|
|---|
| 21 | C 0.00 0.00 0.58
|
|---|
| 22 | C 0.00 0.00 -0.58
|
|---|
| 23 | H 0.00 0.00 -1.65
|
|---|
| 24 |
|
|---|
| 25 | cub:
|
|---|
| 26 | H 1.404 1.404 1.404
|
|---|
| 27 | H -1.404 -1.404 1.404
|
|---|
| 28 | H 1.404 -1.404 -1.404
|
|---|
| 29 | H -1.404 1.404 -1.404
|
|---|
| 30 | H -1.404 -1.404 -1.404
|
|---|
| 31 | H 1.404 1.404 -1.404
|
|---|
| 32 | H -1.404 1.404 1.404
|
|---|
| 33 | H 1.404 -1.404 1.404
|
|---|
| 34 | C 0.776 0.776 0.776
|
|---|
| 35 | C -0.776 -0.776 0.776
|
|---|
| 36 | C 0.776 -0.776 -0.776
|
|---|
| 37 | C -0.776 0.776 -0.776
|
|---|
| 38 | C -0.776 -0.776 -0.776
|
|---|
| 39 | C 0.776 0.776 -0.776
|
|---|
| 40 | C -0.776 0.776 0.776
|
|---|
| 41 | C 0.776 -0.776 0.776
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
