Semi-direct algorithms for the MP2 energy and gradient

The influence of polarization functions on molecular orbital hydrogenation energies

P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.7K citations

Natural Sciences, Chemistry, Physics +14

Electronic structure calculations on workstation computers: The program system turbomole

Reinhart Ahlrichs, Michael Bär, Marco Häser et al. · Chemical Physics Letters · 1989 · 8.5K citations

Computing, Computer Science, High-performance Computing +9

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

J. Stephen Binkley, John A. Pople, Warren J. Hehre · Journal of the American Chemical Society · 1980 · 3.9K citations

Natural Sciences, Chemistry, Computational Chemistry +7

MP2 energy evaluation by direct methods

Martin Head‐Gordon, John A. Pople, Michael J. Frisch · Chemical Physics Letters · 1988 · 2.8K citations

Engineering, Mechanical Engineering, Energy Systems +10

A direct MP2 gradient method

Michael J. Frisch, Martin Head‐Gordon, John A. Pople · Chemical Physics Letters · 1990 · 1.8K citations

Natural Sciences, Computer Science, Mathematics +5