Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
Candidate_v1.7.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
stable
| Line | |
|---|
| 1 |
|
|---|
| 2 | test_basis: STO-3G 6-311G**
|
|---|
| 3 | test_method: uhf uxalpha uhfk uhfs uhfb uhfg96 ublyp ub3lyp upbe upw91 ub3pw91 ubpw91 ub3p86 ubp86 uspz81 ukmlyp
|
|---|
| 4 | gradient: yes
|
|---|
| 5 | test_molecule: h2o dh2 ch2
|
|---|
| 6 | test_molecule_symmetry: c2v d2h c2v
|
|---|
| 7 | test_molecule_multiplicity: 1 3 3
|
|---|
| 8 |
|
|---|
| 9 | restart: no
|
|---|
| 10 | checkpoint: no
|
|---|
| 11 |
|
|---|
| 12 | label: unrestricted open shell self consistent field tests (HF and DFT)
|
|---|
| 13 |
|
|---|
| 14 | h2o:
|
|---|
| 15 | O 0.000000000 0 0.369372944
|
|---|
| 16 | H 0.783975899 0 -0.184686472
|
|---|
| 17 | H -0.783975899 0 -0.184686472
|
|---|
| 18 |
|
|---|
| 19 | dh2:
|
|---|
| 20 | H 0.0 0.0 10.0
|
|---|
| 21 | H 0.0 0.0 -10.0
|
|---|
| 22 |
|
|---|
| 23 | ch2:
|
|---|
| 24 | C 0.000 0.000 -0.100
|
|---|
| 25 | H 0.000 0.857 0.596
|
|---|
| 26 | H 0.000 -0.857 0.596
|
|---|
| 27 |
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
