opi.input.simple_keywords.miscellaneous

Classes

Miscellaneous

Enum to store all simple keywords of type Miscellaneous.

Module Contents

class opi.input.simple_keywords.miscellaneous.Miscellaneous

Bases: opi.input.simple_keywords.base.SimpleKeywordBox

Enum to store all simple keywords of type Miscellaneous.

ANGS

Miscellaneous.

Type:

SimpleKeyword

BOHRS

Miscellaneous.

Type:

SimpleKeyword

CHEAPINTS

Miscellaneous.

Type:

SimpleKeyword

KEEPDENSITY

Miscellaneous.

Type:

SimpleKeyword

KEEPFOCK

Miscellaneous.

Type:

SimpleKeyword

KEEPINTS

Miscellaneous.

Type:

SimpleKeyword

KEEPRESPDENSITY

Miscellaneous.

Type:

SimpleKeyword

KEEPTRANSDENSITY

Miscellaneous.

Type:

SimpleKeyword

LIBINT

Libint for Integral generation.

Type:

SimpleKeyword

MASS2016

Miscellaneous.

Type:

SimpleKeyword

NOCHEAPINTS

Miscellaneous.

Type:

SimpleKeyword

NOKEEPDENSITY

Miscellaneous.

Type:

SimpleKeyword

NOKEEPFOCK

Miscellaneous.

Type:

SimpleKeyword

NOKEEPINTS

Miscellaneous.

Type:

SimpleKeyword

NOLIBINT

Libint for Integral generation.

Type:

SimpleKeyword

NOREADINTS

Miscellaneous.

Type:

SimpleKeyword

NOSHARK

Shark for integral generation.

Type:

SimpleKeyword

NOSYM

Symmetry keywords.

Type:

SimpleKeyword

NOSYMMETRY

Symmetry keywords.

Type:

SimpleKeyword

NOUSESHARK

Shark for integral generation.

Type:

SimpleKeyword

NOUSESYM

Symmetry keywords.

Type:

SimpleKeyword

NOUSESYMMETRY

Symmetry keywords.

Type:

SimpleKeyword

NOXCFUN

do not use Xcfun library.

Type:

SimpleKeyword

PREFERC2V

Symmetry keywords.

Type:

SimpleKeyword

PREFERD2

Symmetry keywords.

Type:

SimpleKeyword

READINTS

Miscellaneous.

Type:

SimpleKeyword

RESCUE

Try to rescue a calculation from an old orca version.

Type:

SimpleKeyword

SCALEPC

Scale Pointcharges.

Type:

SimpleKeyword

SHARK

Shark for integral generation.

Type:

SimpleKeyword

USEC2V

Symmetry keywords.

Type:

SimpleKeyword

USED2

Symmetry keywords.

Type:

SimpleKeyword

USESHARK

Shark for integral generation.

Type:

SimpleKeyword

USESYM

Symmetry keywords.

Type:

SimpleKeyword

USESYMMETRY

Symmetry keywords.

Type:

SimpleKeyword

XCFUN

Use Xcfun library.

Type:

SimpleKeyword

PAF

Bring molecule into its principle axis orientation.

Type:

SimpleKeyword

ALLOWRHF

AllowRHF for open-shell.

Type:

SimpleKeyword

NOALLOWRHF

AllowRHF for open-shell.

Type:

SimpleKeyword

DOEQ

Do Eq for nuclear charges.

Type:

SimpleKeyword

NOEQ

Do not Eq for nuclear charges.

Type:

SimpleKeyword

BPOP

Use Boltzmann weighting in multiple xyz job.

Type:

SimpleKeyword

NUMGRAD

Numerical gradient.

Type:

SimpleKeyword

SURFCROSSNUMFREQ

Check for surface crossing frequency.

Type:

SimpleKeyword

MECP_NUMFREQ

Numerical MECP freq.

Type:

SimpleKeyword

NEARIR

VPT2 analysis for nearIR.

Type:

SimpleKeyword

VPT2

VPT2 analysis.

Type:

SimpleKeyword