>>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...
>>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?..