Posted by Shachar Klaiman on February 01, 2015 at 16:03:35:

Dear Molcas Experts,

It seems that when I calculate frequencies (&Mckinley) using numerical gradients I get only those which belong to the totally symmetric irrep. Is there a way to instruct the program to calculate all frequencies?

I am not sure if its important but I am using cholesky decomposition in &Seward and I checked (at rasscf level) with and without cholesky and saw the above behavior. The symmetry group I used is C2 (XY).

Thanks in advance.

Best,

Shachar

- Re: Frequencies using numerical gradients
**Ignacio Fernández Galván***11:27:04 4/01/15*(0)