molecular orbitals conversion from .movecs to .txt
Clicked A Few Times
4:34:15 PM PDT - Mon, May 6th 2013
Hi,

After comprehensive search in forum about extracting molecular orbitals (which are expressed over atomic orbitals), I find there is a utility "mov2asc" to do this. The usage:
mov2asc guess_nbf infile outfile
But when I use it like "mov2asc 40 h2o.movecs h2o.txt"
h2o.movecs is the file obtained by running the nwchem job.
Nothing happens. No new file appears, and old file keeps the same.
WHY???

Forum Vet
12:18:49 PM PDT - Tue, May 7th 2013
I assume you compiled the mov2asc and asc2mov source code in contrib/mov2asc on the same machine as where you are running NWChem? Needed for compatibility reasons.

Have you tried to run mov2asc without any arguments, to see if it actually starts?

Bert

Clicked A Few Times
7:51:48 AM PDT - Mon, May 13th 2013
Quote:Bert May 7th 12:18 pm
I assume you compiled the mov2asc and asc2mov source code in contrib/mov2asc on the same machine as where you are running NWChem? Needed for compatibility reasons.

Have you tried to run mov2asc without any arguments, to see if it actually starts?

Bert



Thank you for your reply!
I used the computer cluster to run the code, and I found I couldn't access to the source code.
I think I can install the nwchem package on my own pc to do this conversion operation.
Thanks again.


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