Effective dynamic correlation in multiconfigurational wave-function calculations on atoms and molecules
Artikel i vetenskaplig tidskrift, 1997

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.


Anders Snis

Itai Panas

Chalmers, Institutionen för oorganisk miljökemi

Theoretical Chemistry Accounts

1432-881X (ISSN) 1432-2234 (eISSN)

Vol. 97 232-239


Teoretisk kemi