Effective dynamic correlation in multiconfigurational wave-function calculations on atoms and molecules

• 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.

Subject headings

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Publication and Content Type

art (subject category)

ref (subject category)