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