sanya
sanya@photonics.ru
>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.