CALCULATE_HIRSHFELD (.param)

Keyword type

Logical

Description

This keyword controls whether or not a calculation of Hirshfeld atomic charges will be performed.

TRUEmeans that the Hirshfeld charges will be calculated and reported in the output file seed.castep at the end of the calculation.

Default

FALSE

Example

CALCULATE_HIRSHFELD : TRUE
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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