A possible resurrection of the <i>ab</i><i>initio</i> maximum overlap (MOM) method

The molecular density required to give the correct values for one-electron properties is rarely given by wave functions obtained from variation methods based on the total energy or the eigenvalues. Perhaps if we knew how the density should be shaped in any particular volume to fit a particular property, the whole molecular density might then be properly described to fit the whole volume. The secant-parametrization procedure is used to constrain minimum basis set RHF wave functions for N2, FH, CO, and LiH to determine the effects of different constraints on RHF wave functions, and to see how constraints improve the quality of small basis set RHF wave functions. Ode-electron property expectation values, energies, and unweighted and property weighted populations and electron density difference profiles are used to analyze the constrained wavefunctions. With the information from the constrained wave functions it should be possible to select a LCAO-CI basis and states to give the correct density for all properties. This should map onto the constrained wave function in the region of the constraint and at the same time minimize the energy of the total molecular wave function. Such a density would be suitable for the density analyses favored by Bader and Nguyen-Dang [Adv. show the real atom needed to generate the molecule. to the diamagnetic susceptibility, r i ; the electronic component of the Hellrnann-Feynman electric field strength at nucleus A (and B ) , E> ; the electronic component of the electric field gradient at nucleus A (and B ) , -qX; the nuclearelectronic repulsion energy, -V,, ; the one-electron contribution to the total energy, T + V,, ; and the total Hellmann-Feynrnan force F. Nucleus A (F, C, or Li) is the coordinate origin and nucleus B (H or 0) is at Re along the positive x axis. "Exact" expectation values for these properties were from experimental and theoretical data [ 1-31. The constrained calculations used the secantparametrization method [4]. * Owing to symmetry there are only seven nontrivial constraints for N2. t

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Review: The six decades of the hybrid concept

Cao¹

1988

Journal of Molecular Structure: THEOCHEM

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A possible resurrection of the abinitio maximum overlap (MOM) method

Cited by 3 publications

References 20 publications

Comparison of the RHF, NDDO, and MOM molecular one‐electron expectation values calculated using minimum basis sets with Slater, Burns, Clementi, and BLMO exponents

Comparison of the RHF, NDDO, and MOM molecular one‐electron expectation values calculated using minimum basis sets with Slater, Burns, Clementi, and BLMO exponents

Shaping the density to fit one‐electron properties: Constrained RHF calculations on N₂, FH, CO, and LiH

Review: The six decades of the hybrid concept

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A possible resurrection of the abinitio maximum overlap (MOM) method

Cited by 3 publications

References 20 publications

Comparison of the RHF, NDDO, and MOM molecular one‐electron expectation values calculated using minimum basis sets with Slater, Burns, Clementi, and BLMO exponents

Comparison of the RHF, NDDO, and MOM molecular one‐electron expectation values calculated using minimum basis sets with Slater, Burns, Clementi, and BLMO exponents

Shaping the density to fit one‐electron properties: Constrained RHF calculations on N2, FH, CO, and LiH

Review: The six decades of the hybrid concept

Contact Info

Product

Resources

About

Shaping the density to fit one‐electron properties: Constrained RHF calculations on N₂, FH, CO, and LiH