Reading charge density
Clicked A Few Times
9:05:28 AM PDT - Tue, Sep 12th 2017
Hi,

I want to read the ground-state charge density from NWChem's DFT calculation into a separate code which uses a finite element grid (say grid A). One easy way is to print the charge density onto a uniform grid (say grid B) using DPLOT. But doing that requires me to interpolate the values at points on grid A that are not present in grid B. Controlling such interpolation error is tricky. The other alternative is to compute the charge density from .movecs file. But I'm unable to find any description about the format of these movecs files (i.e., what do the numbers in the movecs file signify?).

Any input will be of immense help. Also, please let me know of any other alternative that exists.

Thanks,
Bikash

Forum Vet
1:40:11 PM PDT - Wed, Sep 13th 2017
Molden output
Bikash
The development version of NWChem supports the generation of Molden format files
http://www.cmbi.ru.nl/molden/molden_format.html

More details at
http://nwchemgit.github.io/index.php/Development:Properties#Moldenfile

Clicked A Few Times
4:42:58 PM PDT - Thu, Sep 14th 2017
Thank you Edoapra.

The Molden documentation provides the details of the format.

One quick question, are you aware of any code which can readily evaluate charge density from molecular orbital info (atomic coordinates + type of gaussian basis + coefficients + symmetry) at any given point(s)? I've only come across visualization tools that do it internally for plotting purpose. Any suggestion will be of help.

Thanks again,
Bikash


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