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Correlation energy for a slater determinant fitted to the electron density
Author(s) -
Cohen L.,
Frishberg C.,
Lee Chongmoon,
Massa L. J.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560280847
Subject(s) - slater determinant , beryllium , wave function , electronic correlation , atomic orbital , atom (system on chip) , chemistry , atomic physics , tetrahedron , computational chemistry , electron , molecular physics , physics , quantum mechanics , crystallography , organic chemistry , computer science , embedded system
Recently, a method has been developed which uses experimental crystallographic data to construct orbitals yielding essentially the exact density for the crystals. The wavefunction obtained by this method is a Slater determinant. By using the Colle‐Salvetti method we show the correlation energy can be calculated from this Slater determinant. We apply the method to the case of the beryllium atom.