A multi-configuration reference CEPA method based on pair natural orbitals

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.7K citations

Natural Sciences, Chemistry, Physics +17

A full coupled-cluster singles and doubles model: The inclusion of disconnected triples

George D. Purvis, Rodney J. Bartlett · The Journal of Chemical Physics · 1982 · 6.5K citations

Natural Sciences, Chemistry, Physics +17

An efficient internally contracted multiconfiguration–reference configuration interaction method

Hans‐Joachim Werner, Peter J. Knowles · The Journal of Chemical Physics · 1988 · 3.9K citations

Natural Sciences, Chemistry, Physics +15

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods

The Journal of Chemical Physics · 1966 · 3.1K citations

Natural Sciences, Chemistry, Physics +15

Convergence acceleration of iterative sequences. the case of scf iteration

Péter Pulay · Chemical Physics Letters · 1980 · 2.6K citations

Computing, Computer Science, Algorithms +10