|
Last change
on this file since fe02bf was 41d023, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Renamed SetMpqcParametersAction to SetParserParametersAction and generalized.
- now we may set the parameters of basically any parser, so far it's probably
just mpqc and pis3.
- changed operator<<(FormatParser_Parameters): no output when value is empty
string.
- changed operator>>(FormatParser_Parameters): Asserts were not really making
sure that value_iter and param_iter were readible.
- Added regression test on setting psi3 parameters (wfn).
|
-
Property mode
set to
100644
|
|
File size:
400 bytes
|
| Line | |
|---|
| 1 | mpqc: (
|
|---|
| 2 | savestate = no
|
|---|
| 3 | do_gradient = yes
|
|---|
| 4 | mole<CLKS>: (
|
|---|
| 5 | functional<StdDenFunctional>:(name=B3LYP)
|
|---|
| 6 | molecule = $:molecule
|
|---|
| 7 | basis = $:basis
|
|---|
| 8 | maxiter = 499
|
|---|
| 9 | memory = 16000000
|
|---|
| 10 | )
|
|---|
| 11 | )
|
|---|
| 12 | molecule<Molecule>: (
|
|---|
| 13 | unit = angstrom
|
|---|
| 14 | { atoms geometry } = {
|
|---|
| 15 | O [ -0.505735 0 0 ]
|
|---|
| 16 | H [ 0.252867 0 0.504284 ]
|
|---|
| 17 | H [ 0.252867 0 -0.504284 ]
|
|---|
| 18 | }
|
|---|
| 19 | )
|
|---|
| 20 | basis<GaussianBasisSet>: (
|
|---|
| 21 | name = "4-31G"
|
|---|
| 22 | molecule = $:molecule
|
|---|
| 23 | )
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
