Re: Mass weighted normal modes

Posted by Jonna Stalring on July 03, 2001 at 15:27:01:

In Reply to: Mass weighted normal modes posted by Kevin Bartlett on June 28, 2001 at 11:16:36:

: Hello, I would like to use the output of the mclr module in Molcas to calculate Franck-Condon factors. The program I have for the FCF calculation was written by Peter Chen, and he wrote it to accept Gaussian-style input. The normal mode output from Gaussian includes reduced mass weighted cartesian displacements for each atom in each mode. I need to know whether Molcas also reports reduced mass weighted cartesian displacements, or if they are unweighted.

: Thanks very much.

: Kevin Bartlett
: klbartle@u.washington.edu

Dear Kevin Bartlett...

The normal modes reported by the MCLR code are the
eigenvectors of the reduced mass weighted geometrical Hessian.

Best
jonna

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Comments:
: : Hello, I would like to use the output of the mclr module in Molcas to calculate Franck-Condon factors. The program I have for the FCF calculation was written by Peter Chen, and he wrote it to accept Gaussian-style input. The normal mode output from Gaussian includes reduced mass weighted cartesian displacements for each atom in each mode. I need to know whether Molcas also reports reduced mass weighted cartesian displacements, or if they are unweighted. : : Thanks very much. : : Kevin Bartlett : : klbartle@u.washington.edu : : Dear Kevin Bartlett... : The normal modes reported by the MCLR code are the : eigenvectors of the reduced mass weighted geometrical Hessian. : Best : jonna