How to optimize unit cell and geometry using CAM-B3LYP with periodic boundary conditions?

5:25:56 AM PST - Wed, Nov 9th 2011
Dear NWChem users; I would like to optimize both unit cell and geometry using long range corrected functionals with periodic boundary conditions. I went through the NWChem documentations and figured out two types of calculation procedures: 1) One can do DFT calculations using CAM-B3LYP (or LC-PBE ...) but I could not figured out how to do periodic boundary conditions on it. 2) One can use NWPW with periodic conditions but I could not figured out how to implement long-range corrected functional in it. Could anybody suggest me how to (1) use periodic condition on pure DFT calculations or (2) use long range corrected functional with NWPW please? Any suggestion will be greatly appreciated. Thank you ram

Forum Vet

2:25:37 PM PST - Fri, Nov 11th 2011
You were not able to find what you were looking for for a reason. 1. We do not support periodic Gaussian (pure in your words) based periodic calculations. 2. We do not yet support long-range corrected functionals for plane waves. It's in the plans for next year. Bert Quote: Nov 9th 12:25 pm Dear NWChem users; I would like to optimize both unit cell and geometry using long range corrected functionals with periodic boundary conditions. I went through the NWChem documentations and figured out two types of calculation procedures: 1) One can do DFT calculations using CAM-B3LYP (or LC-PBE ...) but I could not figured out how to do periodic boundary conditions on it. 2) One can use NWPW with periodic conditions but I could not figured out how to implement long-range corrected functional in it. Could anybody suggest me how to (1) use periodic condition on pure DFT calculations or (2) use long range corrected functional with NWPW please? Any suggestion will be greatly appreciated. Thank you ram