On the use of frozen orbitals in molecular orbital cluster calculations: Cl on Si(111)

A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

Philippe Durand, Jean‐Claude Barthelat · Theoretical Chemistry Accounts · 1975 · 896 citations

Natural Sciences, Chemistry, Physics +16

Single determinant wave functions

A. T. Amos, G. G. Hall · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · 1961 · 641 citations

Natural Sciences, Chemistry, Physics +17

MC-SCF. I. The multi-configuration self-consistent-field method

Juergen Hinze · The Journal of Chemical Physics · 1973 · 343 citations

Natural Sciences, Chemistry, Physics +16

<i>Ab initio</i>cluster study of the interaction of fluorine and chlorine with the Si(111) surface

M. Seel, Paul S. Bagus · Physical review. B, Condensed matter · 1983 · 184 citations

Natural Sciences, Chemistry, Materials Science +17

Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem

Friedrich Grein, Tse‐Chiang Chang · Chemical Physics Letters · 1971 · 137 citations

Natural Sciences, Chemistry, Quantum Mechanics +8