This procedure is based on the detailed description given by M. Dupuis and S. Karna (J. Comp. Chem. 12, 487 (1991)). The program is capable of calculating the quantities shown in the Table.
See also units.
Table: Quantities Calculable using POLAR
Type of Phenomenon 
Symbol 
Frequency Dependent Polarizability 

Second Harmonic Generation 

Electrooptic Pockels Effect 

Optical Rectification 

Third Harmonic Generation 

DCEFISH 

Optical Kerr Effect 

Intensity Dependent Index of Refraction 

Keywords for the POLAR calculation are given inside the
POLAR keyword. Quantities under usercontrol are:
 IWFLB=n The type of calculation to be performed. This variable is only important if iterative beta calculations are chosen.
 IWFLB=0 static (This is the default)
 IWFLB=1 second harmonic generation
 IWFLB=2 electrooptic Pockels effect
 IWFLB=3 optical rectification
 E=( ) The energies, in eV, of the radiation to be used. Up to 10 energies can be specified. If this option is not used, the default energies of 0.0, 0.25, and 0.50 eV will be used.
 BETA=n Type of beta calculation.
 BETA=0 (0;0) static (This is the default)
 BETA=1 iterative calculation with type of chosen by IWFLB
 BETA=1 Noniterative calculation of second harmonic generation
 BETA=2 Noniterative calculation of electrooptic Pockels effect
 BETA=3 Noniterative calculation of optical rectification
 GAMMA=n Type of gamma calculation:
 GAMMA=0 No gamma calculation
 GAMMA=1 third harmonic generation (This is the default)
 GAMMA=2 DCEFISH
 GAMMA=3 intensity dependent index of refraction
 GAMMA=4 optical Kerr effect
 TOL=n.nn Cutoff tolerance for calculations, default=0.001.
 MAXITU=nnn Maximum number of interactions for beta, default: 500.
 MAXITA=nnn Maximum number of iterations for calculations, default: 150.
 BTOL=n.nn Cutoff tolerance for calculations The default is 0.001.