Derivative Hartree—Fock theory to all orders

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

Thom H. Dunning · The Journal of Chemical Physics · 1970 · 5K citations

Nitrogen Molecules, Engineering, Computational Chemistry +16

<i>Ab initio</i>calculation of force constants and equilibrium geometries in polyatomic molecules

Péter Pulay · Molecular Physics · 1969 · 2.4K citations

Total Energy, Molecular Kinetics, Engineering +15

Self-Consistent Field Theory for Open Shells of Electronic Systems

Clemens Roothaan · Reviews of Modern Physics · 1960 · 2K citations

Engineering, Physics, Self-consistent Field Theory +5

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I

Joseph Gerratt, I.M. Mills · The Journal of Chemical Physics · 1968 · 639 citations

Engineering, Physics, Natural Sciences +14

Second and third derivatives of variational energy expressions: Application to multiconfigurational self-consistent field wave functions

Péter Pulay · The Journal of Chemical Physics · 1983 · 228 citations · Full text

Numerical Analysis, Variational Energy Expressions, Engineering +11