| 5:25:56 AM PST - Wed, Nov 9th 2011 |
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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
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