source: tests/regression/Parser/Psi3/pre/testtwocon.psi@ d24ef58

Action_Thermostats Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued 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
Last change on this file since d24ef58 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.
  • Property mode set to 100644
File size: 323 bytes
Line 
1psi:(
2label = "cc-pVTZ SCF H2"
3jobtype = sp
4wfn = scf
5maxiter = 80
6reference = twocon
7basis = "cc-pVTZ"
8multp = 3
9charge = 2
10socc = ( 1 0 1 0 0 0 0 0)
11docc = (0 0 0 0 0 0 0 0)
12subgroup = c2v
13unique_axis = x
14freeze_core = no
15units = bohr
16geometry = (
17 ( H 0 0 -0.37 )
18 ( H 0 0 0.37 )
19)
20origin = (0.0 0.0 0.0)
21 )
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