A Combined Effective Fragment Potential–Fragment Molecular Orbital Method. I. The Energy Expression and Initial Applications
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The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).
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The Department of Chemistry was founded in 1880.
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1880-present
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- College of Liberal Arts and Sciences (parent college)
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Abstract
The effective fragment potential (EFP) method, a model potential for treating solvent effects and other intermolecular interactions, is interfaced with an electronic structure method, the fragment molecular orbital (FMO) method, that is able to retain high accuracy for ab initio calculations on large molecular systems. The accuracy of the total energies in this novel combined FMO/EFP method is assessed by comparisons with the conventional quantum mechanics (QM)/EFP method. The test cases are water clusters, a peptide, and a dianionic protein (treated with full QM and FMO) combined with water clusters (treated with EFP) at the RHF, B3LYP, and MP2 levels of theory. The basis sets employed range from minimal to augmented double zeta plus polarization. The energy differences between FMO/EFP and the conventional QM/EFP methods are within “chemical accuracy” (1 kcal/mol≈4 kJ/mol).
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The following article appeared in Journal of Chemical Physics 131 (2009): 024101, and may be found at doi:10.1063/1.3156313.