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Energy theor

Hariharan, P.C. Pople, I.A. The influence of polarization functions on molecular orbital hydrogenation energies Theor. Chim. Acta. 28 213-222, 1973. [Pg.110]

Hariharan, P. C., Pople, J. A., 1973, The Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies , Theor. Chim. Acta., 28, 213. [Pg.290]

Zhang, Y., Yang, W., 2000, Perspective on Density Functional Theory for Fractional Particle Number Derivative Discontinuities of the Energy , Theor. Chem. Acc., 103, 346. [Pg.305]

Adams WH (2002) Two new symmetry-adapted perturbation theories for the calculation of intermolecular interaction energies. Theor Chem Acc 108 225—231... [Pg.135]

Kollmar, H., Partitioning scheme for the ab initio SCF energy, Theor. Chim. Acta 50, 235-262 (1978). [Pg.50]

S. Diner, J.P. Malrieu. and P. Claverie, Localized bond orbitals and the correlation problem. 1. The perturbation calculation of the ground state energy. Theor. Chim. Acta, 163 (1987) 269. [Pg.928]

Gutman, I. (1992a). Remark on the Moment Expansion of Total ji-Electron Energy. Theor.Chim. Acta, 83, 313-318. [Pg.577]

Gaspar, R., Nagy, A. (1987). Local-density-functional approximation for exchange-correlation potential. Application of the self-consistent and statistical exchange-correlation parameters to the calculation of the electron binding energies. Theor. Chim. Acta 72, 393 01. [Pg.490]

Jensen, F. (2005). On the accuracy of numerical Hartree-Fock energies, Theor. Chem. Acc. 113,187-190. [Pg.491]

Hariharan PC, Pople JA (1973) Influence of polarization functions on MO hydrogenation energies. Theor Chim Acta 28 213-222... [Pg.172]

Maijolin A, Gourlaouen C, Clavaguera C, Ren P, Wu J, Gresh N, et al. Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields from gas-phase energetics to hydration free energies. Theor Chem Acc. 2012 131 1198. [Pg.293]

Zhang Y, Yang W (2000) Perspective on Density-functional theory for fractional particle number derivative discontinuities of the energy . Theor Chim Acta 103(3) 346—348... [Pg.155]

Ziegler T, Rauk A and Baerends E J 1977 On the calculation of multiplet energies by the Hartree-Fock-Slater method Theor. Chim. Acta 43 261-71... [Pg.2199]

Muller K and Brown L D 1979 Location of saddle points and minimum energy paths by a constrained simplex optimization procedure Theor. Chim. Acta 53 75... [Pg.2358]

Hagedorn, G. A. Electron energy level crossing in the time-dependent Born-Oppenheimer approximation. Theor. Chim. Acta 67 (1990) 163-190... [Pg.394]

Colle, R., Salvetti, O, 1975, Approximate Calculation of the Correlation Energy for the Closed Shells , Theor. Chim. Acta, 37, 329. [Pg.284]

Csonka, G. I., Johnson, B. G., 1998, Inclusion of Exact Exchange for Self-Interaction Corrected H, Density Functional Potential Energy Surface , Theor. Chem. Acc., 99, 158. [Pg.284]

Ziegler, T., Rauk, A., Baerends, E. J., 1977, On the Calculation of Multiplet Energies by the Hartree-Fock-Slater Method , Theor. Chim. Acta, 43, 261. [Pg.306]

Gresh N, Claverie P, Pullman A (1984) Theoretical studies of molecular conformation. Derivation of an additive procedure for the computation of intramolecular interaction energies. Comparison with ab initio SCF computations. Theor Chim 66(l) l-20... [Pg.169]

Tschinke, V., andT. Ziegler. 1991. Gradient corrections to the Hartree-Fock-Slater exchange and their influence on bond energy calculations. Theor. Chim. Acta 81, 81. [Pg.125]

Tranter, G. E. 1986. Parity-violating Energy Differences and the Origin of Biomolecular Homochirality. J. Theor. Biol. 119, 467-479. [Pg.153]

S. Pal, M. D. Prasad, and D. Mukherjee, Use of a size consistent energy functional in many-electron theory for closed shells. Theor. Chim. Acta 62, 523 (1983). [Pg.383]

F. Douarche, S. Ciliberto, and A. Petrosyan, Estimate of the free energy difference in mechanical systems from work fluctuations experiments and models. J. Stat. Mechanics (Theor. Exp.), P09011 (2005). [Pg.119]

A. Imparato and L. Peliti, Evaluation of free energy landscapes from manipulation experiments. J. Slat. Mechanics (Theor. Exp.), P03005 (2(X)6). [Pg.120]

Energy-localized MOs for the 02 triplet ground state have been calculated in this manner. [See D. M. Hirst and M. E. Linington, Theor. Chim. Acta, 16, 55 (1970).] This procedure can also be applied to radicals with a single unpaired electron (e.g., vinyl). [Pg.57]


See other pages where Energy theor is mentioned: [Pg.294]    [Pg.283]    [Pg.283]    [Pg.10]    [Pg.1054]    [Pg.294]    [Pg.283]    [Pg.283]    [Pg.10]    [Pg.1054]    [Pg.295]    [Pg.226]    [Pg.292]    [Pg.384]    [Pg.250]    [Pg.258]    [Pg.223]    [Pg.411]    [Pg.113]    [Pg.226]    [Pg.35]   
See also in sourсe #XX -- [ Pg.262 ]




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