Ceilidh ... Re^2: How to calculate Gibbs-free energy, enthalpy and entropy change in firefly?

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Re^2: How to calculate Gibbs-free energy, enthalpy and entropy change in firefly?

On Tue Feb 14 '12 1:11am, sanya wrote
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>On Mon Feb 13 '12 8:21am, gensz wrote
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>>Hello there, I am confused on how to interpret the output file in firefly, I just want to know that, is the TOTAL ENeRGY in :ENERGY COMPONENTS: for the output file is equal to the Enthalpy?...

>>since I worked on radicals I can't use runtyp=optimize for mp2, therefore i'll only use energy and it does not give me any information on Gibss-energy, Enthalpy and Entropy...
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>>Does the information in the HF calculations giving those reaction energies Gibbs,enthalpy and entropy is used for calculating the change in Gibbs-energy, change in Enthalpy and change in entropy?

>>Pls help..I'm really confused.

>For thermodynamic functions, you have to calculate hessian (RUNTYP=HESSIAN) for the optimized geometry of your molecule (RUNTYP=OPTIMIZE).

>From your attached input files I do not see any radicals: ICHARG=0 MULT=1 and no ROHF is necessary.

But i can't able to run my input file because it's a radical...how can i calculate energy for radicals?..

Sun Feb 19 '12 5:21am

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