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Directives for evaluation of HF, SOPPA, and MCSCF molecular properties

The following directives may be included in the input to ABACUS. THEY ARE ORGANIZED ACCORDING TO THE PROGRAM SECTION (MODULE) NAMES IN WHICH THEY CAN APPEAR.

Subsections

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