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 |
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|---|
| 2 | test_basis: STO-3G 6-311G**
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| 3 | test_method: scf mp2
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| 4 | test_symmetry: c2v c2 c1
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| 5 | test_calc: energy opt
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| 6 |
|
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| 7 | restart: no
|
|---|
| 8 | checkpoint: no
|
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| 9 |
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| 10 | label: water test series
|
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| 11 |
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| 12 | molecule:
|
|---|
| 13 | O 0.000000000 0 0.369372944
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|---|
| 14 | H 0.783975899 0 -0.184686472
|
|---|
| 15 | H -0.783975899 0 -0.184686472
|
|---|
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