Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
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
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Last change
on this file since da7ef9 was 7ace68, checked in by Frederik Heber <heber@…>, 12 years ago |
|
Added multiplicity guesser for Psi3Parser's UHF.
- TESTFIX: changed multp in testuhf.psi and testtwocon.psi of regression tests
Parser/Psi3 due to multiplicity guesser.
- TESTFIX: changed multp in the same way in ParserPsi3UnitTest.
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Property mode
set to
100644
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File size:
226 bytes
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| Line | |
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| 1 | psi:(
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| 2 | label = "cc-pVTZ SCF H2"
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| 3 | jobtype = sp
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| 4 | wfn = scf
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| 5 | maxiter = 80
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| 6 | reference = uhf
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| 7 | basis = "cc-pVTZ"
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| 8 | multp = 3
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| 9 | charge = 2
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| 10 | freeze_core = no
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| 11 | units = bohr
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| 12 | geometry = (
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| 13 | ( H 0 0 -0.37 )
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| 14 | ( H 0 0 0.37 )
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| 15 | )
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| 16 | origin = (0.0 0.0 0.0)
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| 17 | )
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