Calculate Properties Only from a Previously Converged Set of Existing Files
Clicked A Few Times
9:54:19 AM PDT - Wed, Mar 25th 2015
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

Forum Vet
10:47:01 AM PDT - Wed, Mar 25th 2015
How to run a property calculation
Angelo
I am posting an example of two input files for computing first the DFT "scf part" and then properties.
Please not the use of the line start he2 in the first input and restart he2 in the second input. The restart keyword does the trick of re-using all the files generated in the first step. I assume that you run calculations 1) and 2) in the
same directory and that none of the files generated in run no. 1 have been deleted prior to run no. 2

Input file no. 1
start he2
geometry
 he 0. 0. 0.
 he 0. 0. 1.
end

basis
 * library 6-31g*
end

task dft energy

Input file no. 2
restart he2

property
 mulliken
end

task dft property


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