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

Christian jB
christianjburnham@gmail.com


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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