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Re: Multiple single point energy calculations in a single input file. Is it possible or even desirable?

Alex Granovsky


while it is impossible to perform the calculations you described
using single input file at present, the preprocessing features of
Firefly can simplify things a lot (see for a link).

E.g., you can create common part of all inputs and then include
it into all files containing $data groups with different
geometries. As to running multiple similar jobs, that's still
could be the problem, however, most queue systems supports
parametric sweep that you can use to run all the jobs.

Alex Granovsky

On Fri Aug 6 '10 1:18am, Christian jB wrote
>Is it possible to construct an input file which asks for two or more single point energy calculations, e.g to find the energy for 2 different conformers, where the coordinates are known ahead of time?

>More generally- I would like to calculate the energies for ~100 conformers of a molecule, all using the same basis set/level of theory.  Of course, I'd like to automate the process as much as possible and I don't really want to spend hours constructing 100 near identical input files and submitting jobs essentially by hand.  Does anyone have any suggestions for a way to streamline the process?

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