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

DC-EFISH

Optical Kerr Effect

Intensity Dependent Index of Refraction

Keywords for the POLAR calculation are given inside the POLAR keyword. Quantities under user-control 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

DC-EFISH

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.