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Re: How to calculate zero point energies for molecules or clusters using pcgamess/firefly?

sanya
sanya@photonics.ru


>I want to calculate zero point energies (ZPE) for molecules and metal-molecule clusters. But I dont know the method of calculation using pcgamess? I mean how can I set parameters for such calculation or how can I calculate?
>How can we calculate the Gibbs free energies? What is the difference between total energies of optimized moleculess and Gibbs free energies for the same moleules?
>How can we calculate enthalpy and entropy for the molecule-metal interaction?
>Can we set the different temperatures in input file using pcgamess/firefly?

In HESSIAN runs, you immediately obtain ZPE, free energy, enthalpy, and entropy. Just try and examine the output file. If you read the manual, you'll see how to set the temperature (just search the manual for "temperature").


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