• Publications
  • Influence
General definition of ring puckering coordinates
A unique mean plane is defined for a general monocyclic puckered ring. The geometry of the puckering relative to this plane is described by amplitude and phase coordinates which are generalizationsExpand
  • 5,855
  • 1366
  • PDF
Approximate molecular orbital theory
  • 2,705
  • 64
MP2 energy evaluation by direct methods
Abstract An efficient algorithm is presented for evaluating the second-order Moller-Plesset (MP2) energy directly from two-electron integrals in the atomic orbital basis, i.e. the integrals are notExpand
  • 1,886
  • 32
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
Gaussian-3 theory (G3 theory) for the calculation of molecular energies of compounds containing first (Li–F) and second row (Na–Cl) atoms is presented. This new theoretical procedure, which is basedExpand
  • 1,872
  • 18
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
Least‐squares representations of Slater‐type atomic orbitals as a sum of Gaussian‐type orbitals are presented. These have the special feature that common Gaussian exponents are shared betweenExpand
  • 3,213
  • 18
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‐row atoms. This has aExpand
  • 9,750
  • 15
  • PDF
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first‐row atoms carbon to fluorine. In this set, described asExpand
  • 6,179
  • 14
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.Expand
  • 9,241
  • 12
A fifth-order perturbation comparison of electron correlation theories
Abstract Electron correlation theories such as configuration interaction (CI), coupled-cluster theory (CC), and quadratic configuration interaction (QCI) are assessed by means of a Moller-PlessetExpand
  • 5,317
  • 11