Directives to control the calculations of electronic
transition
properties and excitation energies appear in
the *EXCITA
input
module. For SCF wave
functions the properties are calculated using the
random phase approximation (RPA) and for MCSCF wave functions the
multiconfigurational (MC)-RPA is used. In the case of Kohn-Sham DFT, time-dependent linear response theory is used in the adiabatic approximation with the exact functional kernel. Implemented electronic transition
properties are at the moment:
.EXCITA
keyword in the general input module.
READ (LUCMD, *) IPRINT
SET THE PRINT LEVEL IN THE CALCULATION OF THE NECESSARY DIFFERENTIATED
INTEGRALS WHEN CALCULATING THE LINEAR RESPONSE FUNCTIONS. READ ONE
MORE LINE CONTAINING PRINT LEVEL. DEFAULT VALUE IS THE VALUE OF
IPRDEF
FROM THE GENERAL INPUT MODULE. THE PRINT LEVEL OF THE
REST OF THE CALCULATION OF ELECTRONIC EXCITATION ENERGIES ARE
CONTROLED BY THE KEYWORD .PRINT
.
READ (LUCMD,*) MAXITE
SET THE MAXIMUM NUMBER OF MICRO ITERATIONS IN THE ITERATIVE SOLUTION OF THE LINEAR RESPONSE EQUATIONS. READ ONE MORE LINE CONTAINING MAXIMUM NUMBER OF MICRO ITERATIONS. DEFAULT VALUE IS 60.
READ (LUCMD,*) MXPHP
SET THE MAXIMUM DIMENSION FOR THE SUB-BLOCK OF THE CONFIGURATION HESSIAN THAT WILL BE EXPLICITLY INVERTED. READ ONE MORE LINE CONTAINING MAXIMUM DIMENSION. DEFAULT VALUE IS 0.
READ (LUCMD,*) MXRM
SET THE MAXIMUM DIMENSION OF THE REDUCED SPACE TO WHICH NEW BASIS VECTORS ARE ADDED AS DESCRIBED IN REF. [21]. READ ONE MORE LINE CONTAINING MAXIMUM DIMENSION. DEFAULT VALUE IS 400.
READ (LUCMD,*) (NEXCIT(I), I= 1,NSYM)
SET THE NUMBER OF EXCITATION ENERGIES TO BE CALCULATED IN EACH SYMMETRY. READ ONE MORE LINE CONTAINING THE NUMBER OF EXCITATIONS IN EACH OF THE IRREDUCIBLE REPRESENTATIONS OF THE MOLECULAR POINT GROUP. THE DEFAULT IS NOT TO CALCULATE ANY EXCITATION ENERGIES IN ANY OF THE IRREDUCIBLE REPRESENTATIONS.
READ (LUCMD,*) IPREXE
SET THE PRINT LEVEL IN THE CALCULATION OF ELECTRONIC EXCITATION
ENERGIES. READ ONE MORE LINE CONTAINING THE PRINT LEVEL.
THE DEFAULT VALUE IS THE IPRDEF
FROM THE GENERAL INPUT MODULE.
READ (LUCMD,*) THREXC
SET THE CONVERGENCE THRESHOLD FOR THE SOLUTION OF THE LINEAR RESPONSE EQUATIONS. READ ONE MORE LINE CONTAINING THE CONVERGENCE THRESHOLD. THE DEFAULT VALUE IS .