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
| Rev | Line | |
|---|
| [0b990d] | 1 |
|
|---|
| 2 | test_basis: cc-pVDZ cc-pVDZ
|
|---|
| 3 | test_auxbasis: cc-pVDZ aug-cc-pVDZ
|
|---|
| 4 | test_method: mp2-r12/a mp2-r12/a'
|
|---|
| 5 | test_symmetry: c2v
|
|---|
| 6 | test_calc: energy
|
|---|
| 7 | test_fzc: 0 1
|
|---|
| 8 |
|
|---|
| 9 | restart: no
|
|---|
| 10 | checkpoint: no
|
|---|
| 11 |
|
|---|
| 12 | label: water mp2-r12 test series
|
|---|
| 13 |
|
|---|
| 14 | molecule:
|
|---|
| 15 | O 0.000000000 0 0.369372944
|
|---|
| 16 | H 0.783975899 0 -0.184686472
|
|---|
| 17 | H -0.783975899 0 -0.184686472
|
|---|
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