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Re: Problem fixing torsional angle in during geometry optimization with SA-CASSCF

Rami
rami.gherib@mail.utoronto.ca


On Fri May 18 '18 10:15pm, Rami wrote
-------------------------------------
>Hello,

>I am trying to perform a geometry optimization while constraining one of the torsional angles in my molecular system. I'm using state-averaged CASSCF and I would like to optimize on the ground state potential energy surface. The problem I am facing is that during the optimization, the torsional angle that is intended to be fixed, changes significantly (from 110 to 128.6 degrees). I using the following commands to fix the desired torsional angle:

> nzvar=1 ! in  $CONTRL

>and

> $ZMAT DLC=.T. AUTO=.T. nonvdw(1)=1,26
> IFZMAT(1)=3,3,4,14,17
> $end

>I would also like to mention that I used the same set of commands to optimize the same molecule at a different fixed angle on the excited state surface. The latter did not have this problem. The input and output files are attached.

>Thank you,

>Rami
>

This message contains the 2664 kb attachment
[ v90copt.inp ] input file


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