Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

POLAR

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 (α, β, and γ) at user-defined frequencies.

See units.

If a POLAR calculation gives the message “Calculation of polarizability failed (This part of MOPAC is fragile),” and only the polarizability is needed, use `STATIC <static.html>`__

In 2004, the polarizability volume reported was modified by the use of additive corrections.

Examples of POLAR keyword

Description of user-definable terms in POLAR keyword.

To calculate the NLO quantities α, β, and γ 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.