Differential density matrix overlap: an index for assessment of electron correlation in atoms and molecules |
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Authors: | Jerzy Cioslowski |
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Affiliation: | (1) Department of Chemistry and Supercomputer Computations Research Institute, Florida State University, 33206-3006 Tallahassee, FL, USA |
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Abstract: | Summary A new index, called the differential density matrix overlap (DDMO), is proposed for assessment of the electron correlation effects in atoms and molecules. DDMO can be easily calculated as the negative value of the correlation energy derivative with respect to the relative position of the occupied and virtual orbitals. DDMO is transparent to physical interpretation. It can serve as a tool for analyzing the accuracy of approximate electron correlation methods and the validity of the Hartree-Fock wavefunction as the zeroth-order approximation. The properties of DDMO are discussed using test calculations on 11 atoms and molecules as an example. |
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Keywords: | First-order density matrix Electron correlation Molecular similarity |
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