Add a stop in wrong NOCI jobs #83
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enhancement
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fsmoncadaa
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Nov 19, 2024
…ntly submitted paper. Improved NOCI in parallel, by running several SCFs at the same time. This involved moving away from MolecularSystem_instance and Wavefunction_instance public structures, and removing public structures from DFT program (Grid, Functionals). Split NonOrthogonalCI module into smaller modules. Added two RoCI tests, and one KS test for positron-electron correlation. Remove duplicate "getNameOfSpecie" routine. Fixed issues #79 #83
fsmoncadaa
added a commit
that referenced
this issue
Nov 19, 2024
…ntly submitted paper. Improved NOCI in parallel, by running several SCFs at the same time. This involved moving away from MolecularSystem_instance and Wavefunction_instance public structures, and removing public structures from DFT program (Grid, Functionals). Split NonOrthogonalCI module into smaller modules. Added two RoCI tests, and one KS test for positron-electron correlation. Remove duplicate "getNameOfSpecie" routine. Fixed issues #79 #83
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This calculation does not indicate how to generate the different geometries for NOCI. It should not run
GEOMETRY
e-(Ar) AUG-CC-PVTZ 0.00 0.00 0.00 addParticles=-1
e-(H) NAKAI-CC-PVTZ 0.00 0.00 1.295
Ar dirac 0.00 0.00 0.00
H_1 PB4-D 0.00 0.00 1.295
END GEOMETRY
TASKS
method = "RHF"
nonOrthogonalConfigurationInteraction=.T.
END TASKS
CONTROL
integralStorage="MEMORY"
totalEnergyTolerance=1E-12
CIstatesToPrint=0
onlyFirstNOCIelements=.T.
configurationOverlapThreshold=1E-20
scfGlobalMaxIterations=1000
overlapEigenThreshold=1E-4
readCoefficients=.F.
END CONTROL
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