Keyword category:

Electrostatic Potential, Output Controls: Special Output

POTWRT

Description

The POTWRT keyword is provided to dump out the surface points and electrostatic potential values in atomic units (Hartrees for the potential and Bohrs for the coordinates) to UNIT 20 and will be named jobname.esp. The file may be then used by plotting programs, etc. The first line of this file contains the number of probe points in I5 format. There is one line following for each probe point containing first the value of the electric potential in Hartrees, followed by the Cartesian coordinates of the probe point in Bohrs. Each line is written in the format (1X,4E16.7).

See also:

ESP