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On the coupling of multi-configuration self-consistent-field and density-functional information

โœ Scribed by Hermann Stoll

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
313 KB
Volume
376
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Multi-configuration self-consistent-field (MCSCF) wavefunctions are often well approximated by valence-bond (VB) type functions the spatial part of which consists of a single product of non-orthogonal orbitals. On the other hand, density-functional theory (DFT) provides a means of approximately calculating dynamical correlation corrections for determinants consisting of such orbitals. Combining the two sources of information yields rather accurate results for complete potential-energy curves, as shown at the examples of the H 2 , HF, F 2 , C 2 , and N 2 molecules.

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