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Effective dynamic c...
Effective dynamic correlation in multiconfigurational wave-function calculations on atoms and molecules
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Snis, Anders (författare)
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- Panas, Itai, 1959 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 1997
- 1997
- Engelska.
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Ingår i: Theoretical Chemistry Accounts. - 1432-881X .- 1432-2234. ; 97:1-4, s. 232-239
- Relaterad länk:
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https://research.cha...
Abstract
Ämnesord
Stäng
- An intuitive understanding of dynamic correlation in terms of a regularized electron repulsion expression is outlined. Expressions for cusp kinetic energy corrected regularized electron repulsion integrals are deduced and implemented in a multiconfigurational wave-function framework. A regularized complete active space self-consistent field (reg-CASSCF) technique is suggested and tested on atomic total energies, molecular structures and binding energies.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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- ref (ämneskategori)
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