This calculates the polarizability and first and second hyperpolarizabilities [47] This routine has been completely re-written by Prof Henry Kurtz and Prakashan Korambath, of Memphis State University.
The POLAR calculation now gives the frequency-dependent NLO properties (a, b, and g) at user-defined frequencies.
See units.
In 2004, the polarizability volume reported was modified by the use of additive corrections.
To calculate the NLO quantities
a, b and g at 1.0eV:
POLAR(E=(1.0))
This same calculation can be set up by setting all the variables to their default value:
POLAR(IWFLB=0,E=(1.),BETA=0,GAMMA=1,TOL=1.D-3,MAXITU=500,MAXITA=150,BTOL=1.D-3)
This takes up the entire keyword line. If more than one line is needed to hold the keyword, use the + option, as in:
+ symmetry 1scf uhf POLAR(IWFLB=0,E=(1.),BETA=0,GAMMA=1,TOL=1.D-3,MAXITU=501, MAXITA=151,BTOL=1.D-3)
Note: This is not a recommended way of writing a keyword. In order for a keyword to be recognized, the 'join' of the two lines must be perfect. In other words, the last character of the first line must be in column 80, unless character 1 was not blank, in which case the last character must be in column 79. Anyhow, it is unlikely that such long keywords would be used very often.