The impact of higher polarization basis functions on molecular AB initio results II. The ground states of CO, N2, O2, and F2

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

Björn O. Roos, Peter R. Taylor, Per E.M. Sigbahn · Chemical Physics · 1980 · 4K citations

Computing, Computer Science, Scientific Computing +7

Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation

Warren J. Hehre, R. Ditchfield, Leo Radom et al. · Journal of the American Chemical Society · 1970 · 915 citations

Natural Sciences, Chemistry, Physics +12

Importance of Angular Correlations between Atomic Electrons

Charles Schwartz · Physical Review · 1962 · 521 citations

Natural Sciences, Physics, Atomic Physics +14

The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional

Reinhart Ahlrichs, Peter C. Scharf, Claus Ehrhardt · The Journal of Chemical Physics · 1985 · 493 citations

Natural Sciences, Chemistry, Physics +14

A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction

Björn O. Roos, Per Linse, Per E. M. Siegbahn et al. · Chemical Physics · 1982 · 296 citations

Natural Sciences, Chemistry, Physics +9