Dear friends
I am working on biomolecule intraction. I have optimized the structure of two my compound in both vacuum as well as solvent(PCM and cpcm model) using b3lyp/6-311++G** basis.for cpcm model I using syntax
# b3lyp/6-311++g** opt freq scrf=(cpcm,solvent=H2O)
I have several questions about using from Gaussian:
1. I am asking weather this order is correct or not?
2. can I use a solvent except solvents in gaussian09?
3. How I can study biomolecule intraction in natural condition?
4. How I study exchange structural?
To study the the exchange between two structures (you probably mean conformers) calculate both structures and try to locate a transition state, which connects both structures. Afterwards you can run a IRC calculation to make sure both structures are really connected by the transition state.
http://www.gaussian.com/g_whitepap/qst2.htm
http://www.gaussian.com/g_tech/g_ur/k_irc.htm
http://www.gaussian.com/g_tech/g_ur/k_opt.htm
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