Ceilidh ... How to calculate zero point energies for molecules or clusters using pcgamess/firefly?

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

Hi all,
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?
I could not get IRC calculation after calculating HESSIAN Matrix, so is there any input parameter set to get IRC calculations? What does the total energies of HESSIAN and IRC calculations mean: related to which quantities?
I hope for the answer in an easier and understanding language with giving idea how will I set the input parameters in my calculations?
Sincerely
Mahesh Bhatt
Postdoctoral Research Associate
Seoul National University
Korea

Sun Nov 14 '10 2:31pm

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