Directives for evaluation of 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.

• 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
• 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