## Quantum Chemistry: The Development of Ab Initio Methods in Molecular Electronic Structure Theory |

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ab initio analytic appear application approach approximation atomic basis functions basis set Bender bond Boys calculations carried cent Chem chemical chemistry Clementi complete configuration interaction considered contracted convergence correlation energy coupled derivatives described determination diatomic molecules dipole direct double E. R. Davidson earlier early electron correlation electronic structure equations evaluation example excitations expansion experiment experimental field formalism geometries Goddard ground H. F. Schaefer Hartree Hartree-Fock hydrogen important initio integrals iterative less Lett linear matrix MCSCF method molecular orbitals molecules natural orbitals Nesbet noted obtained optimized pair paper perhaps perturbation theory Peyerimhoff Phys potential predicted present problem procedure properties Quantum Chem quantum mechanics reference relative reported respect self-consistent Shavitt showed single Slater studies surface theoretical theory tion treat treatment two-electron valence variational wave functions wavefunction