Keyword category:

Properties

TRANS=n

Description

This keyword is used in conjunction with THERMO. TRANS=n will remove the n lowest vibrations whether real or imaginary. The imaginary frequency due to the reaction vector in a thermodynamics calculation on a transition state is automatically deleted from consideration. TRANS=n can be used with THERMO to allow proper definition of systems with internal rotations. For example, TRANS=2 would be suitable for Xylene.

See also:

FORCE, IRC, LTRD, NEWTON, THERMO