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Directives for evaluation of
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DALTON Reference Manual
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**MOLORB input module
Contents
Index
HF, SOPPA, and MCSCF molecular properties, ABACUS
Subsections
Directives for evaluation of HF, SOPPA, and MCSCF molecular properties
General:
**PROPERTIES
Calculation of Atomic Axial Tensors (AATs):
*AAT
Linear response calculation:
*ABALNR
Dipole moment and dipole gradient contributions:
*DIPCTL
End of input:
*END OF
Calculation of excitation energies:
*EXCITA
One-electron expectation values:
*EXPECT
Geometry analysis:
*GEOANA
Right-hand sides for response equations:
*GETSGY
Linear response calculation:
*LINRES
Nuclear contributions:
*NUCREP
One-electron integrals:
*ONEINT
Relaxation contribution to Hessian:
*RELAX
Reorthonormalization contributions:
*REORT
Response calculation:
*RESPON
Second-order polarization propagator approximation:
*SOPPA
Indirect nuclear spin-spin couplings:
*SPIN-S
Translational and rotational invariance:
*TROINV
Response equations for triplet operators:
*TRPRSP
Two-electron contributions:
*TWOEXP
Vibrational analysis:
*VIBANA
Dalton Manual - Release 1.2.1
