1. NWChem 6.1 to be released at the end of the year will have full support for space group symmetry. The latest development version already provides this support, but it is a development version. See the http://nwchemgit.github.io/index.php/Development:NWChem_Documentation development documentation for details (look at geometry).
2. Yes, you should be able to do this.
3. ESP does not support a periodic crystal structure.
Thanks,
Bert
Quote:Flamcsd Aug 19th 1:02 pmI 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. |