Cubic response calculation: *CUBIC

Calculation of fourth-order properties as cubic response functions  [96, 97, 53]. A,B,C, and C-named options refer to the operators in the cubic response function

.APROP  , .BPROP  , .CPROP  , .DPROP  

Specify the operators A, B, C, and D. The line following this option should be the label of the operator as it appears in the file AOPROPER.

.BFREQ  , .CFREQ  , .DFREQ  

The frequencies  , and . Input as in *LINEAR  .FREQUE  .

.THG   Only response functions connected to the third-harmonic generation  are computed, [98].

.DC-SHG   Only response functions connected to the static electric field-induced second harmonic generation  are computed, .

.DC-KER   Only response functions connected to the static electric field induced Kerr effect  are computed, .

.IDRI   Only response functions connected to the intensity dependent refractive  index are computed, .

.FREQUENCIES  
READ *, NFREQ
READ *, FREQ(1:NFREQ)
Sets the frequencies  whenever a optical process is specified. Can also be used for the residue calculation and it does then set both and for the single residue and only for the double residue.

.OLDVEC   Read the response vectors specified in the file CRINFO from file.

.SINGLE   Computes the single residue  of the cubic response function . In the case of dipole operators this corresponds to three-photon absorption .

.DOUBLE   Computes the double  residue of the cubic response function . In the case of dipole operators this corresponds to excited state polarizabilities and two-photon transition moments   between excited states [98].

.DIPLEN   Sets A, B, C, and D to dipole operators .

.DIPLNX   Sets A, B, C, and D to the x dipole operator .

.DIPLNY   Sets A, B, C, and D to the y dipole operator .

.DIPLNZ   Sets A, B, C and D to the z dipole operator .

.MAXIT   Maximum nuber of iterations for solving linear equations, default value is 20.

.MAXITO   Maximum number of ORPCTL-microiterations, default value is 10.

.PRINT   Print flag for output, default value is 2. Timer information is printed out if printflag greater than 5. Response vectors printed out if printflag greater than 10.

.THCLR   Threshold for convergence of response vectors, default value is .

.THRNRM   Threshold for norm of property vector in order to solve the linear equation
, default value is .

.MAXITP   Maximum number of iteration for solving eigenvalue equation, default value is 20.

.ROOTS   Number of roots to converge.
READ (LUCMDS,*) (NTMCNV(J),J=1,NSYM)

.THCPP   Threshold for convergence of eigenvector, default value is .