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Re^2: Reactant/Product Optimizations

Vladimir A. Mironov
vladimir.a.mironov@gmail.com


It should be noticed, that summation of energies is possible only if your calculation method is size-consistent.


On Sat Oct 2 '10 1:11am, sanya wrote
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>The energy of the two molecules optimized together will be identical to the sum of their energies optimized separately when the molecules are at infinite (well, very large) separation, say, 10-20 A for small molecules. And this energy is what you need as the overall product's energy. So, you may safely optimize your product molecules separately and sum up their energies.
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