TDDFT_POSITION_METHOD (.param)
Keyword type
String
Description
Selects which method to use for the position operator in TDDFT (required for optical matrix element evaluation, and ultimately for the optical properties calculation):
- MOLECULAR - this option is appropriate for the "molecule in a box" geometry.
- CRYSTAL - this is the only option applicable for calculating optical matrix elements for true periodic solids.
Default
MOLECULAR
Example
TDDFT_POSITION_METHOD : CRYSTAL