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File S1 - Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method

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posted on 2014-02-18, 02:50 authored by Anders S. Christensen, Casper SteinmannCasper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

GAMESS input files to calculate the reaction path at the EFMO-RHF/6-31G(d):MP2/cc-pVDZ level of theory.

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    BiochemistryenzymesEnzyme kineticschemical biologyTheoretical biologyChemical reactionscomputational chemistryMolecular mechanicsPhysical chemistryquantum chemistryTheoretical chemistrygeometryoptimizationsmolecularorbital

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