UT theoretical chemistry code forum

Posted: **Wed Sep 21, 2005 4:19 am**

In my opinion, we need 1/(2*pi) and a square root of the value because we evaluated the determinant of the dynamical matrix.

Am I right?

Posted: **Tue Sep 27, 2005 12:28 am**

If you diagonalize the dynamical matrix yourself, you will need the sqrt and 2Pi. If you use the dymfreq program, these factors are already in the code.

UT theoretical chemistry code forum

about the ./dymprefactor.pl script: an additional question

about the ./dymprefactor.pl script: an additional question