Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
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
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 67645e was 7ace68, checked in by Frederik Heber <heber@…>, 13 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
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File size:
323 bytes
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| Rev | Line | |
|---|
| [752bb4] | 1 | psi:(
|
|---|
| 2 | label = "cc-pVTZ SCF H2"
|
|---|
| 3 | jobtype = sp
|
|---|
| 4 | wfn = scf
|
|---|
| 5 | maxiter = 80
|
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| 6 | reference = twocon
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|---|
| 7 | basis = "cc-pVTZ"
|
|---|
| [7ace68] | 8 | multp = 3
|
|---|
| [752bb4] | 9 | charge = 2
|
|---|
| 10 | socc = ( 1 0 1 0 0 0 0 0)
|
|---|
| 11 | docc = (0 0 0 0 0 0 0 0)
|
|---|
| 12 | subgroup = c2v
|
|---|
| 13 | unique_axis = x
|
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| 14 | freeze_core = no
|
|---|
| 15 | units = bohr
|
|---|
| 16 | geometry = (
|
|---|
| 17 | ( H 0 0 -0.37 )
|
|---|
| 18 | ( H 0 0 0.37 )
|
|---|
| 19 | )
|
|---|
| 20 | origin = (0.0 0.0 0.0)
|
|---|
| 21 | )
|
|---|
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