AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 038ccd was 752bb4, checked in by Frederik Heber <heber@…>, 14 years ago |
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Added regression test Parser/Psi3.
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Property mode
set to
100644
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File size:
205 bytes
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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 = rhf
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| 7 | basis = "cc-pVTZ"
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| 8 | freeze_core = no
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| 9 | units = bohr
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| 10 | geometry = (
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| 11 | ( H 0 0 -0.37 )
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| 12 | ( H 0 0 0.37 )
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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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