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Natural orbital functional approach: Calculation of dielectric properties in molecules |
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| Authors: | Mario Piris Alberto Martinez Peter Otto |
| Abstract: | Recently, we proposed a new natural orbital functional for taking into account the electronic correlation in molecular systems. Calculation of dipole moments and polarizabilities of eight selected molecules are presented. By comparison with other correlated methods, it is shown that the method has predictive capabilities for these properties. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004 |
| Keywords: | natural orbital functional electron correlation dipole moment polarizability tensor mean polarizability |