AN ANALYSIS OF MOLECULAR ELECTROSTATIC POTENTIALS OBTAINED BY A LOCAL DENSITY FUNCTIONAL-APPROACH
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Local density functional theory (DFTLDA) has been explored as a tool for obtaining the molecular electrostatic potential V(r), using the code DMol. We have presented and discussed DFTLDA electrostatic potentials for a representative series of molecules: ethylene, benzene, formamide, cytosine, and 2,3,7,8tetrachlorodibenzopdioxin. V(r) results obtained with a double numerical plus polarization (DNP) basis set show the key features that are characteristic of the ab initio potentials of these compounds and suggest that this is a useful approach, especially for large molecules that are difficult to study by ab initio methods. Copyright 1992 John Wiley & Sons, Inc.