Numerical Hartree-Fock methods

For small highly symmetric systems, like atoms and diatomic molecules, the Hartree-Fock equations may be solved by mapping the orbitals on a set of grid points. These are referred to as numerical Hartree-Fock methods. However, essentially all calculations use a basis set expansion to express the unknown MOs in terms of a set of known functions. Any type of basis function may in principle be used expo ... 

This recipe may be the only practical option, for example, when bond functions are used on the A B axis, or when the numerical Hartree-Fock method is employed. 

E.A. McCullough, Numerical Hartree-Fock methods for diatomic molecules A partial wave expansion approach. Comp. Phys. Rep. 4 (1986) 265. 

L. Laaksonen, P. Pyykkd, and D. Sundholm, Comput. Phys. Rep., 4, 313 (1986). Fully Numerical Hartree-Fock Methods for Molecules. 

Field (CASSCF) Second-order Perturbation Theory (CAS-PT2) Configuration Interaction Core-Valence Correlation Effects Coupled-cluster Theory Experimental Data Evaluation and Quality Control G2 Theory Heats of Formation Isoelectronic Isogyric Reactions M0ller-Plesset Perturbation Theory Numerical Hartree-Fock Methods for Molecules r 12-Dependent Wavefunctions Relativistic Theory and Applications Spectroscopy Computational Methods Spin Contamination Transition Metals Applications,... 

Basis Sets Correlation Consistent Sets Configuration Interaction Coupled-cluster Theory Density Functional Applications Density Functional Theory Applications to Transition Metal Problems G2 Theory Integrals of Electron Repulsion Integrals Overlap Linear Scaling Methods for Electronic Structure Calculations Localized MO SCF Methods Mpller-Plesset Perturbation Theory Monte Carlo Quantum Methods for Electronic Structure Numerical Hartree-Fock Methods for Molecules Pseudospectral Methods in Ab Initio Quantum Chemistry Self-consistent Reaction Field Methods Symmetry in Hartree-Fock Theory. 

ACES II Basis Sets Correlation Consistent Sets Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Integrals of Electron Repulsion Numerical Hartree-Fock Methods for Molecules Symmetry in Chemistry TURBOMOLE. 

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