AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
|
Last change
on this file since 038ccd was 752bb4, checked in by Frederik Heber <heber@…>, 14 years ago |
|
Added regression test Parser/Psi3.
|
-
Property mode
set to
100644
|
|
File size:
223 bytes
|
| Line | |
|---|
| 1 | % Created by MoleCuilder
|
|---|
| 2 | psi: (
|
|---|
| 3 | label = "unknown job"
|
|---|
| 4 | jobtype = sp
|
|---|
| 5 | wfn = scf
|
|---|
| 6 | maxiter = 80
|
|---|
| 7 | reference = rhf
|
|---|
| 8 | basis = "cc-pVTZ"
|
|---|
| 9 | freeze_core = yes
|
|---|
| 10 | units = angstrom
|
|---|
| 11 | geometry = (
|
|---|
| 12 | ( H 0 0 0 )
|
|---|
| 13 | )
|
|---|
| 14 | origin = (0.0 0.0 0.0)
|
|---|
| 15 | )
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
