Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re: Is Raman spectrum calculation highly computationally intensive?

Thomas Pijper

Dear Siddheshwar,

As stated in the manual, the calculation requires 18+1 gradient evaluations. The Hessian should be calculated in advance and needs to be provided in the input.

Note though that Raman calculations can give better results when diffuse functions are used (whereby these functions do not have to be used on the preceding geometry optimization and Hessian calculation). This increases computational cost.

Kind regards,

On Tue Feb 14 '17 11:35am, Siddheshwar Chopra wrote
>Dear All,
>I have never worked with Raman spectrum calculations using FIREFLY. Can anybody having experience with these calculations tell about their intensiveness of computations? It needs $HESS as noted from the manual.

[ Previous ] [ Next ] [ Index ]           Tue Feb 14 '17 11:49pm
[ Reply ] [ Edit ] [ Delete ]           This message read 177 times