Linear Response (CCLR) Calculations

The most important keywords associated with CC-LR calculations are:

JOBTYPE = string

A value of RESPONSE will invoke the linear-response programs.

PROPERTY = string

This leyword specifies the type or response property desired. Acceptable values are POLARIZABILITY (default) for dipole-polarizabilities and ROTATION for specific rotations.

OMEGA = real or (real UNITS)

Specifies the desired frequency of the incident radiation field in CCLR calculations. Acceptable units are HZ, NM, and EV. If given without units, atomic units (Hartrees) are assumed.

MU_IRREPS = (integer array)

Specifies the irreducible representations associated with the $x$-, $y$-, and $z$-axes. This may be determined from the standard Cotton tables. Eventually this will be determined automatically by the program, so this keyword will go away.