POSITIONS_ABS_INTERMEDIATE (.cell)

Keyword type

Block

Description

This data block contains the positions of the atoms in the intermediate geometry for a transition state search, in absolute coordinates. It has the same format as POSITIONS_ABS.

See Also:

POSITIONS_ABS
CASTEP keyword glossary
CASTEP cell keywords and data blocks

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