ForceAnnealing_with_BondGraph_continued_betteresults
|
Last change
on this file since e237c8c was 752bb4, checked in by Frederik Heber <heber@…>, 14 years ago |
|
Added regression test Parser/Psi3.
|
-
Property mode
set to
100644
|
|
File size:
205 bytes
|
| Rev | Line | |
|---|
| [752bb4] | 1 | psi:(
|
|---|
| 2 | label = "cc-pVTZ SCF H2"
|
|---|
| 3 | jobtype = sp
|
|---|
| 4 | wfn = scf
|
|---|
| 5 | maxiter = 80
|
|---|
| 6 | reference = rhf
|
|---|
| 7 | basis = "cc-pVTZ"
|
|---|
| 8 | freeze_core = no
|
|---|
| 9 | units = bohr
|
|---|
| 10 | geometry = (
|
|---|
| 11 | ( H 0 0 -0.37 )
|
|---|
| 12 | ( H 0 0 0.37 )
|
|---|
| 13 | )
|
|---|
| 14 | origin = (0.0 0.0 0.0)
|
|---|
| 15 | )
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
