| 6:02:05 AM PDT - Fri, Aug 19th 2011 |
|
I am writing to you to seek some help. I am very new to NWChem and Quantum Calculation.
My primary target is using NWChem QM calculation to derive partial charges for Metal Organic-Framework (MOF) Crystal. The partial charges will be used in my MD or MC calculation.
I have managed to setup a input file to calculate a single molecule structure by using task scf to calculated the energy, followed by task esp to get partial charges.
However, I am having problems to generate partial charges for a periodic crystal structure.
I have three questions I want to ask you:
1. Does NWChem support space group symmetry? The documentation tells me it does not. But I searched on the internet and the development, NWChem looks like does support space group symmetry.
2. Can I use NWPW Tutorial 5 input file for my MOF crystal by just change the geometry part?
3. Does NWChem Electrostatic Potential (ESP) module support periodic crystal?
Thank you very much for your help.
|