[molpro-user] Units of mass weighted 2nd derivative matrix
david.danovich at gmail.com
Mon Aug 29 19:53:11 BST 2011
In the output of molpro (when asked to print hessian) there is a line for
"Force Constants (Second Derivatives of the Energy) in [a.u.]"
which is given in au.
For the mass weighted 2nd derivative matrix molpro also prints eigenvalues
"Mass Weighted 2nd Derivative Matrix Eigenvalues"
For the C2 molecule (ground state singlet) I got values of 0.131024. What
are the units of it and how can I convert this value to N/cm? Using simple
one can get value for force constant (f) using wave number obtained from
frequency calculations. Using this formula I got value of 12.2 N/cm.
How can I get something similar from eigenvalues of molpro output?
Thank you David
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