Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChangeBugEmailaddress
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
stable
|
Last change
on this file since 987145 was 752bb4, checked in by Frederik Heber <heber@…>, 14 years ago |
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Added regression test Parser/Psi3.
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set to
100644
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File size:
223 bytes
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| Line | |
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| 1 | % Created by MoleCuilder
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| 2 | psi: (
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| 3 | label = "unknown job"
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| 4 | jobtype = sp
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| 5 | wfn = scf
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| 6 | maxiter = 80
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| 7 | reference = rhf
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| 8 | basis = "cc-pVTZ"
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| 9 | freeze_core = yes
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| 10 | units = angstrom
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| 11 | geometry = (
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| 12 | ( H 0 0 0 )
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| 13 | )
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| 14 | origin = (0.0 0.0 0.0)
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| 15 | )
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