Works matching IS 00207608 AND DT 1997 AND VI 61 AND IP 1

Results: 17

Average energy of an N-electron system in a finite-dimensional and spin-adapted model space.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 63, doi. 10.1002/(SICI)1097-461X(1997)61:1<63::AID-QUA7>3.0.CO;2-2

By:

Karwowski, J.;
Planelles, J.;
Rajadell, F.

Publication type:

Article

Nonempirical ab initio studies on inner-sphere reorganization energies of M2+(H2O)6/M3+(H2O)6 redox couples at valence basis level.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 117, doi. 10.1002/(SICI)1097-461X(1997)61:1<117::AID-QUA14>3.0.CO;2-B

By:

Bu, Yuxiang;
Ding, Yangjun;
He, Faxin;
Jiang, Lifu;
Song, Xinyu

Publication type:

Article

Symmetric group approach to relativistic CI. II. Reduction of matrices in the spin space.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 11, doi. 10.1002/(SICI)1097-461X(1997)61:1<11::AID-QUA2>3.0.CO;2-7

By:

Flocke, N.;
Barysz, M.;
Karwowski, J.;
Diercksen, G. H. F.

Publication type:

Article

Traces of spin-adapted reduced density matrices.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 55, doi. 10.1002/(SICI)1097-461X(1997)61:1<55::AID-QUA6>3.0.CO;2-3

By:

Pérez-Romero, E.;
Tel, L. M.;
Valdemoro, C.

Publication type:

Article

Accurate nonrelativistic energies for 2 Po states of the Li isoelectronic series.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 107, doi. 10.1002/(SICI)1097-461X(1997)61:1<107::AID-QUA13>3.0.CO;2-B

By:

Barrois, René;
Kleindienst, Heinz;
Lüchow, Arne

Publication type:

Article

Erratum: Valence energy in variational Monte Carlo: CuH dissociation energy.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 153, doi. 10.1002/(SICI)1097-461X(1997)61:1<153::AID-QUA17>3.0.CO;2-F

By:

Rothstein, Stuart M.

Publication type:

Article

Symmetric group approach to relativistic CI. I. General formalism.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 1, doi. 10.1002/(SICI)1097-461X(1997)61:1<1::AID-QUA1>3.0.CO;2-#

By:

Flocke, N.;
Barysz, M.;
Karwowski, J.;
Diercksen, G. H. F.

Publication type:

Article

Unexpected CASSCF bistability phenomenon.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 45, doi. 10.1002/(SICI)1097-461X(1997)61:1<45::AID-QUA5>3.0.CO;2-4

By:

Guihery, Nathalie;
Malrieu, Jean-Paul;
Maynau, Daniel;
Handrick, Klaus

Publication type:

Article

CFPHGLF calculation of 3 S excited states for heliumlike three-body systems.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 101, doi. 10.1002/(SICI)1097-461X(1997)61:1<101::AID-QUA12>3.0.CO;2-H

By:

Wang, Yixuan;
Deng, Conghao

Publication type:

Article

Maximum-entropy analysis of momentum densities in diatomic molecules.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 77, doi. 10.1002/(SICI)1097-461X(1997)61:1<77::AID-QUA9>3.0.CO;2-1

By:

Antolín, J.;
Zarzo, A.;
Angulo, J. C.;
Cuchí, J. C.

Publication type:

Article

Ab initio MO study of the chlorophyll dimer in the photosynthetic reaction center. I. A theoretical treatment of the electrostatic field created by the surrounding proteins.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 137, doi. 10.1002/(SICI)1097-461X(1997)61:1<137::AID-QUA16>3.0.CO;2-B

By:

Sakuma, Toshihiro;
Kashiwagi, Hiroshi;
Takada, Toshikazu;
Nakamura, Haruki

Publication type:

Article

Using full-CI algorithms in Bethe-Goldstone-type expansions of the correlation energy.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 35, doi. 10.1002/(SICI)1097-461X(1997)61:1<35::AID-QUA4>3.0.CO;2-5

By:

Povill, Àngels;
Rubio, Jaime

Publication type:

Article

Electron affinities of metals computed by density functional theory and ab initio methods.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 93, doi. 10.1002/(SICI)1097-461X(1997)61:1<93::AID-QUA11>3.0.CO;2-7

By:

Jursic, Branko S.

Publication type:

Article

Nonempirical wave functions for very large molecules. II. The PRDDO/M/FCP method.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 67, doi. 10.1002/(SICI)1097-461X(1997)61:1<67::AID-QUA8>3.0.CO;2-2

By:

Derecskei-Kovacs, Agnes;
Woon, David E.;
Marynick, Dennis S.

Publication type:

Article

Theoretical study of the stereoisomers of tetrahydrocannabinols.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 127, doi. 10.1002/(SICI)1097-461X(1997)61:1<127::AID-QUA15>3.0.CO;2-B

By:

Bodor, Nicholas S.;
Huang, Ming-ju

Publication type:

Article

Symmetric group approach to relativistic CI. III. Matrix elements for spin-dependent operators.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 21, doi. 10.1002/(SICI)1097-461X(1997)61:1<21::AID-QUA3>3.0.CO;2-6

By:

Flocke, N.;
Barysz, M.;
Karwowski, J.;
Diercksen, G. H. F.

Publication type:

Article

The relative performance of the local density approximation and gradient-corrected density functional theory for computing metal-ligand distances in Werner-type and organometallic complexes.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 85, doi. 10.1002/(SICI)1097-461X(1997)61:1<85::AID-QUA10>3.0.CO;2-5

By:

Bray, Mark R.;
Deeth, Robert J.;
Paget, Veronica J.;
Sheen, Paul D.

Publication type:

Article

Works matching IS 00207608 AND DT 1997 AND VI 61 AND IP 1

Average energy of an N-electron system in a finite-dimensional and spin-adapted model space.

Nonempirical ab initio studies on inner-sphere reorganization energies of M<sup>2+</sup>(H<sub>2</sub>O)<sub>6</sub>/M<sup>3+</sup>(H<sub>2</sub>O)<sub>6</sub> redox couples at valence basis level.

Symmetric group approach to relativistic CI. II. Reduction of matrices in the spin space.

Traces of spin-adapted reduced density matrices.

Accurate nonrelativistic energies for <sup>2</sup> P<sup>o</sup> states of the Li isoelectronic series.

Erratum: Valence energy in variational Monte Carlo: CuH dissociation energy.

Symmetric group approach to relativistic CI. I. General formalism.

Unexpected CASSCF bistability phenomenon.

CFPHGLF calculation of <sup>3</sup> S excited states for heliumlike three-body systems.

Maximum-entropy analysis of momentum densities in diatomic molecules.

Ab initio MO study of the chlorophyll dimer in the photosynthetic reaction center. I. A theoretical treatment of the electrostatic field created by the surrounding proteins.

Using full-CI algorithms in Bethe-Goldstone-type expansions of the correlation energy.

Electron affinities of metals computed by density functional theory and ab initio methods.

Nonempirical wave functions for very large molecules. II. The PRDDO/M/FCP method.

Theoretical study of the stereoisomers of tetrahydrocannabinols.

Symmetric group approach to relativistic CI. III. Matrix elements for spin-dependent operators.

The relative performance of the local density approximation and gradient-corrected density functional theory for computing metal-ligand distances in Werner-type and organometallic complexes.