Analytical Excited-State Gradients in Latest Build?
Clicked A Few Times
9:27:36 AM PST - Mon, Feb 10th 2014
Hi All,

I am interested in Niri's recent paper on using analytical excited-state gradients, specifically in the calculation of resonance raman spectra: [1]

Do any developers know if this code has been placed in January's developer build?

Best,
Paul

Forum Regular
10:30:37 AM PST - Mon, Feb 10th 2014
Hi Paul,

The TDDFT analytic gradients implementation is not in the January development build but will be available in the next development upload (in late Feb or March). The resonance Raman part was done in collaboration with Lasse Jensen' s group at PennState with a separate script which will be made available at some point as well. Stay tuned.

Send me a separate email and I'll keep you posted when things are available.

Best,
-Niri

niri.govind@pnl.gov


Forum >> NWChem's corner >> NWChem functionality