Candidate_v1.6.1
| Line | |
|---|
| 1 | % emacs should use -*- KeyVal -*- mode
|
|---|
| 2 | % molecule specification
|
|---|
| 3 | molecule<Molecule>: (
|
|---|
| 4 | symmetry = C2V
|
|---|
| 5 | unit = angstrom
|
|---|
| 6 | { atoms geometry } = {
|
|---|
| 7 | C [ 0.000 0.000 -0.100]
|
|---|
| 8 | H [ 0.000 0.857 0.596]
|
|---|
| 9 | H [ 0.000 -0.857 0.596]
|
|---|
| 10 | }
|
|---|
| 11 | )
|
|---|
| 12 | mpqc: (
|
|---|
| 13 | checkpoint = no
|
|---|
| 14 | savestate = no
|
|---|
| 15 | do_gradient = yes
|
|---|
| 16 | mole<UHF>: (
|
|---|
| 17 | molecule = $:molecule
|
|---|
| 18 | multiplicity = 3
|
|---|
| 19 | basis<GaussianBasisSet>: (
|
|---|
| 20 | name = "6-311G**"
|
|---|
| 21 | molecule = $:molecule
|
|---|
| 22 | )
|
|---|
| 23 | memory = 16000000
|
|---|
| 24 | guess_wavefunction<UHF>: (
|
|---|
| 25 | molecule = $:molecule
|
|---|
| 26 | multiplicity = 3
|
|---|
| 27 | memory = 8000000
|
|---|
| 28 | basis<GaussianBasisSet>: (
|
|---|
| 29 | name = "STO-3G"
|
|---|
| 30 | molecule = $:molecule
|
|---|
| 31 | )
|
|---|
| 32 | )
|
|---|
| 33 | )
|
|---|
| 34 | )
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
