Works matching IS 00207608 AND DT 2000 AND VI 76 AND IP 3

Results: 15

New algorithm for electron repulsion integrals oriented to the general contraction scheme.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 396, doi. 10.1002/(SICI)1097-461X(2000)76:3<396::AID-QUA8>3.0.CO;2-A

By:

Yanai, Takeshi;
Ishida, Kazuhiro;
Nakano, Haruyuki;
Hirao, Kimihiko

Publication type:

Article

Continuous degeneracy of sets of localized orbitals.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 428, doi. 10.1002/(SICI)1097-461X(2000)76:3<428::AID-QUA11>3.0.CO;2-Y

By:

Scheurer, P.;
Schwarz, W. H. E.

Publication type:

Article

Ab initio structures of metalloenzyme active sites: Application to metalloglutathione transferase.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 331, doi. 10.1002/(SICI)1097-461X(2000)76:3<331::AID-QUA3>3.0.CO;2-9

By:

Krauss, Morris

Publication type:

Article

Symbolic calculation of auxiliary functions for molecular integrals over slater orbitals.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 464, doi. 10.1002/(SICI)1097-461X(2000)76:3<464::AID-QUA15>3.0.CO;2-E

By:

Barnett, Michael P.

Publication type:

Article

Ground-state wave functions and energies of solids.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 385, doi. 10.1002/(SICI)1097-461X(2000)76:3<385::AID-QUA7>3.0.CO;2-H

By:

Fulde, Peter

Publication type:

Article

Externally localized molecular orbitals: A numerical investigation of localization degeneracy.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 420, doi. 10.1002/(SICI)1097-461X(2000)76:3<420::AID-QUA10>3.0.CO;2-8

By:

Scheurer, P.;
Schwarz, W. H. E.

Publication type:

Article

Convergence behavior of the Møller-Plesset perturbation series: Use of Feenberg scaling for the exclusion of backdoor intruder states.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 306, doi. 10.1002/(SICI)1097-461X(2000)76:3<306::AID-QUA2>3.0.CO;2-0

By:

Forsberg, Björn;
He, Zhi;
He, Yuan;
Cremer, Dieter

Publication type:

Article

DFT versus CI determination of the electron-transfer matrix element in some case examples.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 458, doi. 10.1002/(SICI)1097-461X(2000)76:3<458::AID-QUA14>3.0.CO;2-G

By:

Sanz, Javier Fdez.;
Calzado, Carmen J.;
Márquez, Antonio

Publication type:

Article

Accurate electric field gradients for the coinage metal chlorides using the PCNQM method.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 371, doi. 10.1002/(SICI)1097-461X(2000)76:3<371::AID-QUA6>3.0.CO;2-X

By:

Pernpointner, Markus;
Schwerdtfeger, Peter;
Hess, Bernd A.

Publication type:

Article

Quantum chemical studies of the potential energy surfaces and vibrational frequencies of the X̃(1 A′), ã(3 A″), and Ã(1 A″) states of CHCl and CFCl.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 297, doi. 10.1002/(SICI)1097-461X(2000)76:3<297::AID-QUA1>3.0.CO;2-V

By:

Sendt, Karina;
Schmidt, Timothy W.;
Bacskay, George B.

Publication type:

Article

The electron-spin magnetic moments ( g-factors) of C2−, N2−, O2−, and F2− and corresponding M+X2− radicals (M=alkali metal)

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 447, doi. 10.1002/(SICI)1097-461X(2000)76:3<447::AID-QUA13>3.0.CO;2-N

By:

Bruna, Pablo J.;
Grein, Friedrich

Publication type:

Article

Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd).

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 359, doi. 10.1002/(SICI)1097-461X(2000)76:3<359::AID-QUA5>3.0.CO;2-E

By:

Dolg, M.;
Liu, W.;
Kalvoda, S.

Publication type:

Article

Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modeling with a statistical average of different orbital model potentials.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 407, doi. 10.1002/(SICI)1097-461X(2000)76:3<407::AID-QUA9>3.0.CO;2-A

By:

Gritsenko, O. V.;
Schipper, P. R. T.;
Baerends, E. J.

Publication type:

Article

Cubic fuels?

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 434, doi. 10.1002/(SICI)1097-461X(2000)76:3<434::AID-QUA12>3.0.CO;2-W

By:

Schmidt, Michael W.;
Gordon, Mark S.;
Boatz, Jerry A.

Publication type:

Article

Toward a general theory of hydrogen bonding: A study of hydrogen bonds involving H2O and HF.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 341, doi. 10.1002/(SICI)1097-461X(2000)76:3<341::AID-QUA4>3.0.CO;2-5

By:

Minikis, Ryan M.;
Jensen, Jan H.

Publication type:

Article

Works matching IS 00207608 AND DT 2000 AND VI 76 AND IP 3

New algorithm for electron repulsion integrals oriented to the general contraction scheme.

Continuous degeneracy of sets of localized orbitals.

Ab initio structures of metalloenzyme active sites: Application to metalloglutathione transferase.

Symbolic calculation of auxiliary functions for molecular integrals over slater orbitals.

Ground-state wave functions and energies of solids.

Externally localized molecular orbitals: A numerical investigation of localization degeneracy.

Convergence behavior of the Møller-Plesset perturbation series: Use of Feenberg scaling for the exclusion of backdoor intruder states.

DFT versus CI determination of the electron-transfer matrix element in some case examples.

Accurate electric field gradients for the coinage metal chlorides using the PCNQM method.

Quantum chemical studies of the potential energy surfaces and vibrational frequencies of the X̃(<sup>1</sup> A′), ã(<sup>3</sup> A″), and Ã(<sup>1</sup> A″) states of CHCl and CFCl.

The electron-spin magnetic moments ( g-factors) of C<sub>2</sub><sup>−</sup>, N<sub>2</sub><sup>−</sup>, O<sub>2</sub><sup>−</sup>, and F<sub>2</sub><sup>−</sup> and corresponding M<sup>+</sup>X<sub>2</sub><sup>−</sup> radicals (M=alkali metal)

Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd).

Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modeling with a statistical average of different orbital model potentials.

Cubic fuels?

Toward a general theory of hydrogen bonding: A study of hydrogen bonds involving H<sub>2</sub>O and HF.