Spin Contamination in Hartree−Fock and Density Functional Theory Wavefunctions in Modeling of Adsorption on Graphite

By A. Montoya, †. A. Thanh N. Truong, A. Sarofim. 2000

135 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/7de395e37d4588e26aad292f8f2efdbf34dd87e7