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Re^2: Free-radical optimization in Mp2
And, can I do the energy calculation in MP2/6-311++G** and then the Vibrational Analysis at ROHF/6-31G**? then the Electronic energy from MP2/6-311++G** + ZPE + Translational + vibrational + rotational energies from HF/6-31G**? is it okay to add them up even I calculated the vibrational analysis into different Basis Sets and LEvel of Theories?..
Fri Mar 2 '12 5:22am
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