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Convergence acceleration of iterative sequences. the case of scf iteration
Abstract Based on a recent method of Pople et al for the solution of large systems of linear equations, a procedure is given for accelerating the convergence of slowly converging quasi-Newton—Expand
Improved SCF convergence acceleration
An improved version of the direct inversion in the iterative subspace algorithm is developed. The method is significantly more efficient than the previous version, and is applicable to intrinsicallyExpand
Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene,
Fully optimized geometries, complete in- and out-of-plane force fields, and dipole moment derivatives have been calculated for the title compounds at the ab initio HartreeFock level using the 4-21Expand
CAN (SEMI) LOCAL DENSITY FUNCTIONAL THEORY ACCOUNT FOR THE LONDON DISPERSION FORCES
Abstract The reproduction of the interatomic potential in He 2 , Ne 2 , and Ar 2 by Kohn-Sham theory is investigated using a density functional program which can perform counterpoise corrections forExpand
Localizability of dynamic electron correlation
Abstract The convergence of the intrapair correlation energy for a localized internal orbital is investigated as the virtual subspace is enlarged. At variance with previous investigations of thisExpand
Systematic AB Initio Gradient Calculation of Molecular Geometries, Force Constants, and Dipole Moment Derivatives
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives is described. A new basis set, denoted 4-21, is presented for first-row atoms. It isExpand
The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
Abstract: Two suggestions are made to increase the efficiency and accuracy of ab initio optimization of molecular geometries. To improve the convergence of the optimization, a set of internalExpand
A perspective on the CASPT2 method
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