TSSEARCH_LSTQST_PROTOCOL (.param)

Keyword type

String

Description

This keyword controls the protocol used for LSTQST transition state searches. Available options are:

• LSTMaximum
• Halgren-Lipscomb
• LST/Optimization
• CompleteLSTQST
• QST/Optimization

Default

CompleteLSTQST

Example

TSSEARCH_LSTQST_PROTOCOL : LSTMaximum

See Also:

CASTEP keyword glossary
CASTEP parameters keywords