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Cheating with basis sets
alex
yakovenko.alexander@gmail.com
Dear QChemists,
I am trying to model a chemical reaction in a complex protein environment. The system is big with 6-31++G* (c.a. 1K shells and 3K basis functions) so I am considering a truncation. I am thinking about modeling of the “rather environmental” part of the system with something like STO-6G, the several atoms of the “catalytic heart” at 6-311++G** level and the interface between the two at 6-31G theory level. Does it make sense or I am just messing things up? If it is appropriate, is it OK to store particular basis function (from different sets) after each atom in $DATA section of the input?
Thanks for knowledgeable comments,
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Fri Aug 15 '14 9:17am
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