Periodic systems
Just Got Here
7:35:44 AM PST - Fri, Feb 3rd 2012
I would like to do a DFT calculation of a one dimensional polymer. I'm running a test job with hydrogen, but i'm running into some issues:
-The job seems to run only when I use the pspw module and the "system crystal" option, but I'd like to use DFT and "system polymer". Is that possible?
-It looks like the lattice parameters are not optimized in an optimization run. That might be intended behaviour. Is it possible to optimize lattice parameters?

Cheers,
Jim W

PS: Still in version 6.0 (running on mac)

Gets Around
12:29:29 PM PST - Tue, Feb 7th 2012
The Gaussian DFT module does not have periodic boundary conditions. The only thing you can try is to calculate very long chains.

Just Got Here
8:05:46 AM PST - Thu, Feb 9th 2012
Right, very long chains is not really an option for me, so I guess I will try to use plane-waves. Are there any examples availeble on how to build a simple input file for pspw?

Cheers,
Jim W

Forum Vet
6:44:21 PM PST - Thu, Feb 9th 2012
Jim,

http://nwchemgit.github.io/index.php/Release61:Plane-Wave_Density_Functional_Theory has a broad suite of tutorials with examples available, starting at http://nwchemgit.github.io/index.php/Release61:Plane-Wave_Density_Functional_Theory#NWPW_Tut... .

Bert


Quote:JimW Feb 9th 3:05 pm
Right, very long chains is not really an option for me, so I guess I will try to use plane-waves. Are there any examples availeble on how to build a simple input file for pspw?

Cheers,
Jim W

Clicked A Few Times
12:47:35 PM PDT - Thu, Jun 14th 2012
More than 10 years ago, there was a Gaussian DFT-PBC module in NWChem, called GAPSS. Is it still in development and can be obtained from the authors?

Forum Vet
1:25:19 PM PDT - Thu, Jun 14th 2012
GAPSS has not been developed for at least 10 years and has not been part of the NWChem branch for a similar period of time.

Bert


Quote:Zork Jun 14th 7:47 pm
More than 10 years ago, there was a Gaussian DFT-PBC module in NWChem, called GAPSS. Is it still in development and can be obtained from the authors?


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