R. Krishnan

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-ro...

Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory

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Approximate fourth‐order perturbation theory of the electron correlation energy

Abstract An approximate fourth‐order expression for the electron correlation energy in the Møller–Plesset perturbation scheme is proposed. It takes into account all the contribu...

A systematic study of the effect of triple substitutions on the electron correlation energy of small molecules

Electron correlation theories and their application to the study of simple reaction potential surfaces

Abstract This paper serves two purposes. The first is to describe an implementation of the coupled cluster theory with double substitutions ( CCD ) previously developed by Cizek...