TITLE

Benchmark calculations with correlated molecular wave functions. X. Comparison with 'exact' MP2

AUTHOR(S)
Wilson, Angela K.; Dunning Jr., Thom H.
PUB. DATE
June 1997
SOURCE
Journal of Chemical Physics;6/1/1997, Vol. 106 Issue 21, p8718
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Investigates the convergence of MP2 valence electron correlation energy and pair energies for the correlation of consistent basis sets. Accuracy of wave functions calculated; Magnitudes of the calculated MP2 valence correlation; Impact of basis set size on valence correlation.
ACCESSION #
4283800

 

Related Articles

  • Simple model potential and model wave functions for (H-alkali)[sup +] and (alkali-alkali)[sup +] ions. Patil, S. H.; Tang, K. T. // Journal of Chemical Physics;7/8/2000, Vol. 113 Issue 2, p676 

    A simple model potential is proposed to describe the interaction of a valence electron with the alkali core, which incorporates the correct asymptotic behavior in terms of dipolar polarizabilities, and the short-range exchange effects in terms of a hard core adjusted to give the correct energy...

  • Universal Conductance Fluctuations. Lee, P.A. // Physics Today;Jan87, Vol. 40 Issue 1, p114 

    Focuses on the occurrence of universal conductance fluctuations. Impact of magnetic field on the change of wave function; Factors contributing to conductance fluctuation; Role of quantum mechanical coherence in inelastic scattering length.

  • Multipolar polarizabilities and two- and three-body dispersion coefficients for alkali... Patil, S. H.; Tang, K. T. // Journal of Chemical Physics;2/8/1997, Vol. 106 Issue 6, p2298 

    Evaluates multipolar matrix elements using simple wave functions based on the asymptotic behavior and on the binding energies of the valence electron. Polarities obtained and dispersion coefficients of homonuclear and heteronuclear interactions; Capability of the approach to yield quite useful...

  • Nonadiabatic simulation of valence electrons in solids under sustained shockwaves. Mathieu, D.; Martin, P.; Simonetti, P. // AIP Conference Proceedings;2000, Vol. 505 Issue 1, p409 

    A computational approach to nonadiabatic interband transitions in solids is o?utlined, with applications to energetic materials or semiconductors in view. The description of transition rates in terms of the time-dependent electronic wavefunction is discussed and numerical results obtained for 1D...

  • Monte Carlo study of core-valence separation schemes. Staroverov, Viktor N.; Langfelder, Peter // Journal of Chemical Physics;2/15/1998, Vol. 108 Issue 7, p2873 

    Examines the effects of all-electron partitioning of wavefunctions into core and valence parts on total energies. Loss of antisymmetry of wavefunctions; Impact of core-valence orthogonality condition on total energy; Importance of the constancy of atomic core on core energy.

  • Evaluation of full valence correlation energies and gradients. Zimmerman, Paul M.; Rask, Alan E. // Journal of Chemical Physics;6/28/2019, Vol. 150 Issue 24, pN.PAG 

    Complete-active-space self-consistent field (CASSCF) wave functions are central to understanding strongly correlated molecules as they capture the entirety of electronic interactions within a subset of the orbital space. The most interesting case for CASSCF is the full valence limit, where all...

  • Reduction of the computational effort in quantum Monte Carlo calculations with pseudopotentials through a change of the projection operators. Flad, Heinz-Jürgen; Savin, Andreas; Preuss, Heinzwerner // Journal of Chemical Physics;7/1/1992, Vol. 97 Issue 1, p459 

    The usual form of nonlocal pseudopotentials which project the wave function on real spherical harmonics is inconvenient in quantum Monte Carlo calculations because the projection integrals are still functions of r. It is thus necessary to calculate the integral in every point of the simulation....

  • Persistent Current Generation by the Spin-Vortex Formation in the Cuprate with the Single-Valuedness Constraint on the Conduction Electron Wave Functions. Koizumi, Hiroyasu; Hidekata, Ryo; Okazaki, Akira; Tachiki, Masashi // Journal of Superconductivity & Novel Magnetism;Jan2014, Vol. 27 Issue 1, p121 

    The persistent current generation in the cuprate is theoretically investigated based on the spin-vortex superconductivity theory. We present a way to impose the single-valued condition on wave functions and clarify the appearance of a vector potential and the persistent current generation by it...

  • Energy partitioning of the self-consistent field interaction energy of ScCO. Frey, Regina F.; Davidson, Ernest R. // Journal of Chemical Physics;5/15/1989, Vol. 90 Issue 10, p5555 

    The SCF interaction energy for ScCO was partitioned into the electrostatic, polarization, exchange, and charge-transfer terms via the Morokuma analysis. This definition of polarization does not satisfy the Pauli exclusion principle and therefore, there is nothing to prevent the valence electrons...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics