Density functional theory dipole moments

Keywords computer modelling, density functional theory, dipole moment, dipole polarizability,... 

Dalton s atomic theory, overview, 1 De Broglie equation, 23 Delocalization energy, definition, 174 Density functional theory chemical potential, 192 computational chemistry, 189-192 density function determination, 189 exchange-correlation potential and energy relationship, 191-192 Hohenberg-Kohn theorem, 189-190 Kohn-Sham equations, 191 Weizsacker correction, 191 Determinism, concept, 4 DFT, see Density functional theory Dipole moment, molecular symmetry, 212-213... 

St.-Amant, A., W. D. Cornell, P. Kollman, and T. A. Halgren. 1995. Calculation of Molecular Geometries, Relative Conformation Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest by Density Functional Theory. J. Comp. Chem. 16, 1483. 

Rashin, A. A., L. Young, I. A. Topol, and S. K. Burt. 1994. Molecular dipole moments calculated with density functional theory. Chem. Phys. Lett. 230, 182. 

St.-Amant A, Cornell WD, Kollman PA, Halgren TA (1995) Calculation of molecular geometries, relative conformational energies, dipole-moments, and molecular electrostatic potential fitted charges of small organic-molecules of biochemical interest by density-functional theory, J Comput Chem, 16 1483-1506... 

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