|
Last change
on this file since 7305d5 was 61d69a4, checked in by Frederik Heber <heber@…>, 14 years ago |
|
Added MpqcParser_Parameter class to MpqcParser.
- contains all extra info for the mpqc style config file.
- so far not prepared for setting details via action.
|
-
Property mode
set to
100644
|
|
File size:
395 bytes
|
| Line | |
|---|
| 1 | % Created by MoleCuilder
|
|---|
| 2 | mpqc: (
|
|---|
| 3 | savestate = no
|
|---|
| 4 | do_gradient = yes
|
|---|
| 5 | mole<MBPT2>: (
|
|---|
| 6 | basis = $:basis
|
|---|
| 7 | molecule = $:molecule
|
|---|
| 8 | memory = 16000000
|
|---|
| 9 | reference<CLHF>: (
|
|---|
| 10 | maxiter = 1000
|
|---|
| 11 | basis = $:basis
|
|---|
| 12 | molecule = $:molecule
|
|---|
| 13 | memory = 16000000
|
|---|
| 14 | )
|
|---|
| 15 | )
|
|---|
| 16 | )
|
|---|
| 17 | molecule<Molecule>: (
|
|---|
| 18 | unit = angstrom
|
|---|
| 19 | { atoms geometry } = {
|
|---|
| 20 | }
|
|---|
| 21 | )
|
|---|
| 22 | basis<GaussianBasisSet>: (
|
|---|
| 23 | name = "3-21G"
|
|---|
| 24 | molecule = $:molecule
|
|---|
| 25 | )
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
