polarizability calculation in nwchem
Clicked A Few Times
3:03:18 PM PST - Fri, Jan 24th 2014
Hello,

I am trying to calculate the polarizability of small polymer systems. These systems are periodic and around 1000 atoms.

I have a few questions regarding this calculation:

1. I have tried to use DFT Module + "system crystal" thinking that this would make this system periodic. Are periodic boundary conditions implemented for the DFT Module?

2. Also is the property module applicable with the NWPW module? I know that NWPW can handle periodic boundary conditions, but I am not sure if it can be used to calculate polarizability since I haven't been able to find any examples.

Thank you for any suggestions/help/advice.

Forum Vet
6:20:13 PM PST - Fri, Jan 24th 2014
Tchantaw
The DFT module (that uses Gaussian basis sets) can only treat molecular systems, in other words it does not
have any ability to deal with periodic systems.
On the other hand, the NWPW code can treat periodic systems, but it cannot be used to compute polarizabilty at this time.
Edo


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