Partial charge derivation for periodic crystal structure

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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.

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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://www.nwchem-sw.org/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 pm
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.


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