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1

Localization of virtual orbitals

Ferenc Bartha, Ferenc Bogár, Ede Kapuy

Journal:

International Journal of Quantum Chemistry

Year:

1990

Language:

english

File:

PDF, 231 KB

english, 1990

2

Applications of the MBPT in the localized representation

Ede Kapuy, Ferenc Bartha, Ferenc Bogár, Zoltán Csépes, Cornelia Kozmutza

Journal:

International Journal of Quantum Chemistry

Year:

1990

Language:

english

File:

PDF, 457 KB

english, 1990

3

Study of localizability for some small molecules

Ede Kapuy, Cornelia Kozmutza, Raymond Daudel

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 247 KB

english, 1980

4

Ga2H2: planar dibridged, vinylidene-like, monobridged, and trans equilibrium geometries

Zoltán Palágyi, Henry F. Schaefer III, Ede Kapuy

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 490 KB

english, 1993

5

Application of the many-body perturbation theory by using localized orbitals

Ede Kapuy, Zoltán Csépes, Cornelia Kozmutza

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 461 KB

english, 1983

6

Moment characterization of localized orbitals

Ede Kapuy, Cornelia Kozmutza, Michael E. Stephens

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1976

Language:

english

File:

PDF, 423 KB

english, 1976

7

Determination of molecular properties by the method of moments

Tamás Szondy, Ede Kapuy

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1976

Language:

english

File:

PDF, 186 KB

english, 1976

8

Transferability of some properties of localized molecular orbitals

Ede Kapuy, Cornelia Kozmutza, Raymond Daudel, Michael E. Stephens

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1979

Language:

english

File:

PDF, 486 KB

english, 1979

9

Vertical proton affinities of CH2O and CH2OH+in their ground singlet, excited triplet and ionized doublet states

Otto P. Strausz, Cornelia Kozmutza, Ede Kapuy, Michael A. Robb, Giannoula Theodorakopoulos, Imre G. Csizmadia

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1978

Language:

english

File:

PDF, 298 KB

english, 1978

10

Basis set dependence of localized orbitals

Ede Kapuy, Cornelia Kozmutza, Raymond Daudel, Michael E. Stephens

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1978

Language:

english

File:

PDF, 438 KB

english, 1978

11

The spatial distribution of localized molecular orbital densities

Michael E. Stephens, Ede Kapuy, Cornelia Kozmutza

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1977

Language:

english

File:

PDF, 455 KB

english, 1977

12

Transferability of some properties of localized molecular orbitals

Ede Kapuy, Cornelia Kozmutza, Raymond Daudel

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1980

Language:

english

File:

PDF, 406 KB

english, 1980

13

Determination of molecular properties by the method of moments

Tamás Szondy, Ede Kapuy

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1976

Language:

english

File:

PDF, 604 KB

english, 1976

14

On the use of spatial symmetry in ab initio calculations. Transformation of the two-electron integrals from atomic orbital to localized molecular orbital basis

Ede Kapuy, Cornelia Kozmutza

Journal:

Journal of Mathematical Chemistry

Year:

1993

Language:

english

File:

PDF, 450 KB

english, 1993

15

Application of the many-body perturbation theory to normal saturated hydrocarbons in the localized representation

Ede Kapuy, Ferenc Bartha, Ferenc Bogár, Cornelia Kozmutza

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1987

Language:

english

File:

PDF, 420 KB

english, 1987

16

Applications of the many-body perturbation theory in the localized representation: structural effects in the correlation energy of normal saturated hyd

Ede Kápuy, Ferenc Bogár, Ferenc Bartha, Cornelia Kozmutza

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 629 KB

english, 1991

17

Solvent-assisted interaction between molecules: calculations at the Hartree-Fock + correlation level Part 1. The study of the BH3 + H2O and NH3 + NH3 systems

Cornelia Kozmutza, Ede Kapuy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 429 KB

english, 1993

18

A decomposition of the total energy at the HF-SCF level and at several levels of correlation. III:: A study of the interaction in H2O–AlH2OH+NH3 at the Hartree–Fock self-consistent field level

Ede Kapuy, János Pipek

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 68 KB

english, 1998

19

Applicability of Almost Strongly Orthogonal Geminals in Many-Electron Wavefunctions

Journal:

The Journal of Chemical Physics

Year:

1966

Language:

english

File:

PDF, 795 KB

english, 1966

20

Geometry dependence of the proton affinities in the electronic ground, excited triplet and ionized doublet states of H2CO and H2COH+

Otto P. Strausz, Ede Kapuy, Cornelia Kozmutza, Michael A. Robb, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1982

Language:

english

File:

PDF, 457 KB

english, 1982

21

Ge2H2: a germanium-containing molecule with a low-lying monobridged equilibrium geometry

Palagyi, Zoltan, Schaefer, Henry F., Kapuy, Ede

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 349 KB

english, 1993

22

Calculation of the dispersion interaction energy by using localized molecular orbitals

Kapuy, Ede, Kozmutza, Cornelia

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 886 KB

english, 1991

23

[AIP The first European conference on computational chemistry (E.C.C.C.1) - Nancy (France) (May 1994)] AIP Conference Proceedings - Localized supermolecular model for the calculation of intermolecular interaction energy

Kozmutza, Cornelia, Kapuy, Ede, Evleth, Earl M.

Year:

1995

Language:

english

File:

PDF, 518 KB

english, 1995

24

[AIP The first European conference on computational chemistry (E.C.C.C.1) - Nancy (France) (May 1994)] AIP Conference Proceedings - Localized supermolecular model for the calculation of intermolecular interaction energy

Kozmutza, Cornelia, Kapuy, Ede, Evleth, Earl M.

Year:

1995

File:

PDF, 518 KB

1995