| 9:54:19 AM PDT - Wed, Mar 25th 2015 |
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Hello:
I have a converged set of files generated from an input file for a large molecule. Everything worked and the files are saved.
But, now I want to calculate properties of the converged files, i.e. data base, movecs, ..., etc.
How to do this?
I tried various ways, but nwchem seems to want to re-calculate the dft part. But, I just did that.
For example,
property
mulliken
end
task dft property
seems to want to re-calculate the dft part. Using "task property" only doesn't work because an error is thrown indicating the lack of a "theory" part.
What I would like (And I want it now mommy.) would be to run an input file for calculating properties ONLY, with very few lines, wihch reads all the data from files created from a previous run.
I don't seem to be able to get the right input for this.
Thanks so much for your help with this,
Kind regards,
Angelo
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