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5:10:27 PM PDT - Wed, Jun 1st 2011
Hi Henar, Yes you can compute the free energy, but the free energy of what do you want to calculate. The free energy of formation of a molecule, free energy of reaction? Bert Quote:Henar May 20th 4:17 pm Hi, it would be possible to calculate free energy with nwchem? Could anybody give me some suggestions? Thank you very much. Henar