POLAR (C)
The polarizability and first and second hyperpolarizabilities are to
be calculated. At present this calculation does not work for polymers,
but should work for all other systems. Two different options are
implemented: the older finite field method and a new timedependent
HartreeFock method.
TimeDependent HartreeFock:
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:
Frequency Dependent Polarizability alpha(w;w)
Second Harmonic Generation beta(2w;w,w)
Electrooptic Pockels Effect beta(w;0,w)
Optical Rectification beta(0;w,w)
Third Harmonic Generation gamma(3w;w,w,w)
DCEFISH gamma(2w;0,w,w)
Optical Kerr Effect gamma(w;0,0,w)
Intensity Dependent Index of Refraction gamma(w;w,w,w)
The input is given at the end of the MOPAC deck and
consists of two lines of freefield input followed by a list
energies.
The variables on the first line are:
Nfreq = How many energies will be used to calculate
the desired quantities.
Iwflb = Type of beta calculation to be performed.
This valiable is only important if iterative
beta calculations are chosen.
0  static
1  SHG
2  EOPE
3  OR
Ibet = Type of beta calculation:
0  beta(0;0) static
1  iterative calculation with type of
beta chosen by Iwflb.
1  Noniterative calculation of SHG
2  Noniterative calculation of EOPE
3  Noniterative calculation of OR
Igam = Type of gamma calculation:
0  No gamma calculation
1  THG
2  DCEFISH
3  IDRI
4  OKE
The vaiables on the second line are:
Atol = Cutoff tolerance for alpha calculations
(1.0e4 seems reasonable)
Maxitu = Maximum number of iteractions for beta
calculations
Maxita = Maximum number of iterations for alpha
calculations
Btol = Cutoff tolerance for beta calculations
Nfreq lines follow, each with an energy value in eV's at
which the hyperpolarizabilites are to be calculated.
