Hubač, Ivan: search on Z-Library

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1

Theoretical study of the HeN 2+2 dication

Horný, Ĺuboš, Mach, Pavel, Masarik, Jozef, Hubač, Ivan, Wilson, Stephen

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 183 KB

english, 2013

2

The Lippmann–Schwinger equation in electron–molecule scattering theory and the many-body Brillouin–Wigner expansion

Hubač, Ivan, Masarik, Jozef, Wilson, Stephen

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2011

Language:

english

File:

PDF, 721 KB

english, 2011

3

The coupled-cluster corrections to multi-reference configuration interaction method: the HF and F 2 bond breaking description

Meissner #, Leszek, GryniakÓw, JarosŁaw, HubaČ, Ivan

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 169 KB

english, 2005

4

Comments on the exclusion-principle-violating diagrams cancellation in correlations energy calculation by many-body Rayleigh–Schrödinger perturbation theory

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 618 KB

english, 1980

5

The fourth order diagrammatic MB-RSPT calculations of the correlation energy of ten electron systems

Urban, Miroslav, Hubac̆, Ivan, Kellö, Vladimír, Noga, Jozef

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 834 KB

english, 1980

6

Calculation of vertical ionization potentials of H2O and Ne by many-body Rayleigh-Schrödinger perturbation theory

Ivan Hubač, Miroslav Urban

Journal:

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

Year:

1977

Language:

english

File:

PDF, 583 KB

english, 1977

7

Multireference coupled cluster study of the oxyallyl diradical

Daniel Šimsa, Ondřej Demel, Kiran Bhaskaran-Nair, Ivan Hubač, Pavol Mach, Jiří Pittner

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 204 KB

english, 2012

8

Unitary transformation on the model space. Comparison of Brandow's and Kirtman's versions of quasidegenerate many body perturbation theory

Michal Svrček, Ivan Hubač

Journal:

International Journal of Quantum Chemistry

Year:

1987

Language:

english

File:

PDF, 532 KB

english, 1987

9

The quasiparticle concept in vibrational–electronic problems in molecules. I. Partitioning of the vibrational–electronic Hamiltonian

Ivan Hubač, Michal Svrček

Journal:

International Journal of Quantum Chemistry

Year:

1988

Language:

english

File:

PDF, 1.52 MB

english, 1988

10

On the single-root approach within the framework of coupled-cluster theory in Fock space

Ľuboš Horný, Henry F. Schaefer III, Ivan Hubač, Sourav Pal

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 200 KB

english, 2005

11

AB initio studies of chemical equilibria. Application of many-body rayleigh-schrödinger perturbation theory up to third order to the proton affinity of water

Vladimír Kellö, Miroslav Urban, Ivan Hubač, Petr Čársky

Journal:

Chemical Physics Letters

Year:

1978

Language:

english

File:

PDF, 324 KB

english, 1978

12

Brillouin–Wigner coupled cluster theory. Fock-space approach

Petraco, Nicholas D. K., Horný, Ľuboš, Schaefer, Henry F., Hubač, Ivan

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 342 KB

english, 2002

13

Multireference coupled-cluster calculations on the energy of activation in the automerization of cyclobutadiene: Assessment of the state-specific multireference Brillouin–Wigner theory

Sancho-Garcı́a, Juan Carlos, Pittner, Jiřı́, Čársky, Petr, Hubač, Ivan

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 279 KB

english, 2000

14

Many-Body Rayleigh-Schrödinger Perturbation calculations of the correlation energy of open shell molecules in the restricted Roothaan-Hartree-Fock formalism. Application to heats of reaction and energies of activation

Petr Čársky, Rudolf Zahradník, Ivan Hubač, Miroslav Urban, Vladimír

Journal:

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

Year:

1980

Language:

english

File:

PDF, 502 KB

english, 1980

15

Spin adapted restricted open shell coupled cluster theory. Linear version

Neogrády, Pavel, Urban, Miroslav, Hubač, Ivan

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 790 KB

english, 1992

16

[Topics in Current Chemistry] Organic Chemistry and Theory Volume 75 || Computational methods of correlation energy

Year:

1978

Language:

english

File:

PDF, 2.94 MB

english, 1978

17

On the ground states of CaC and ZnC: A multireference Brillouin–Wigner coupled cluster study

Kerkines, Ioannis S. K., Pittner, Jiřı́, Čársky, Petr, Mavridis, Aristides, Hubač, Ivan

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 330 KB

english, 2002

18

Size-consistent Brillouin-Wigner perturbation theory with an exponentially parametrized wave function: Brillouin-Wigner coupled-cluster theory

Hubač, Ivan, Neogrády, Pavel

Journal:

Physical Review A

Year:

1994

Language:

english

File:

PDF, 356 KB

english, 1994

19

Correlation energies in open shell systems. Comparison of CEPA, PNO-CI and perturbation treatments based on the restricted Roothaan-Hartree-Fock formalism

Petr Čársky, Ivan Hubač, Volker Staemmler

Journal:

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

Year:

1982

Language:

english

File:

PDF, 319 KB

english, 1982

20

The effect of disconnected wavefunction clusters of double excitations on the correlation energy of molecules

Ivan Hubač, Miroslav Urban, Vladimír Kellö

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 413 KB

english, 1979

21

Brillouin-Wigner Perturbation Theory as a Possible more Effective Alternative to Many-Body Rayleigh-Schrodinger Perturbation Theory and Coupled Cluster Theory

Čársky, Petr, Hrouda, Vojtěch, Sychrovský, Vladimír, Hubač, Ivan, Babinec, Peter, Mach, Pavol, Urban, Ján, Mášik, Jozef

Journal:

Collection of Czechoslovak Chemical Communications

Year:

1995

Language:

english

File:

PDF, 62 KB

english, 1995

22

Calculation of vertical ionization potentials of H2O and Ne by many-body Rayleigh-Schrödinger perturbation theory

Ivan Hubač, Miroslav Urban

Journal:

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

Year:

1977

Language:

english

File:

PDF, 583 KB

english, 1977

23

State-specific Brillouin–Wigner multireference coupled cluster study of the F2 molecule: assessment of the a posteriori size-extensivity correction

Jiřı́ Pittner, Jan Šmydke, Petr Čársky, Ivan Hubač

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 83 KB

english, 2001

24

Comparison of the Brillouin-Wigner Coupled Cluster Theory with the Standard Coupled Cluster Theory. Cancellation of Disconnected Terms in the Brillouin-Wigner Coupled Cluster Theory

Mášik, Jozef, Hubač, Ivan

Journal:

Collection of Czechoslovak Chemical Communications

Year:

1997

Language:

english

File:

PDF, 83 KB

english, 1997

25

Separation of vibrational-electronic Hamiltonian in crude representation

Michal Svrček, Ivan Hubač

Journal:

Czechoslovak Journal of Physics

Year:

1991

Language:

english

File:

PDF, 492 KB

english, 1991

26

Single-Root Multireference Brillouin-Wigner Coupled-Cluster Theory. Rotational Barrier of the Ethylene Molecule

Mášik, Jozef, Mach, Pavel, Urban, Ján, Polášek, Martin, Babinec, Peter, Hubač, Ivan

Journal:

Collection of Czechoslovak Chemical Communications

Year:

1998

Language:

english

File:

PDF, 70 KB

english, 1998

27

Excited-state energies from many-body perturbation theory with the excitation-adapted one-particle potential

Ivan Hubač, Andrzej J. Sadlej

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 325 KB

english, 1981

28

Introduction

Miroslav Urban, Ivan Hubač

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 84 KB

english, 1995

29

Applicability of quasi-degenerate many-body perturbation theory to the ground state of the F2 molecule

Jozef Mášik, Ivan Hubač, Pavel Mach

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 1.04 MB

english, 1995

30

Assessment of the single-root multireference Brillouin–Wigner coupled- cluster method: Test calculations on CH[sub 2], SiH[sub 2], and twisted ethylene

Pittner, Jiřı́, Nachtigall, Petr, Čársky, Petr, Mášik, Jozef, Hubač, Ivan

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 455 KB

english, 1999

31

Theoretical study of the helio hydrogen cyanide dication HeCNH 2+

Uhlar, Milan, Mach, Pavel, Hubač, Ivan, Wilson, Stephen

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 417 KB

english, 2009

32

Ab initio structural study of the B4H4 molecule. Asymmetric structure for a ‘symmetric’ system

Pavel Mach, Ivan Hubač, Aristides Mavridis

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 428 KB

english, 1994

33

Spin adapted restricted Hartree–Fock reference coupled cluster theory for open shell systems

Neogrády, Pavel, Urban, Miroslav, Hubac̆, Ivan

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.22 MB

english, 1994

34

Perturbation theory for open-shell systems: Simulation of the UHF states by means of the perturbed RHF wave functions

Ivan Hubač, Petr Čársky

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 355 KB

english, 1983

35

Quasidegenerate many-body perturbation theory with self-consistently adapted core reference state (SCA QD MBPT). I. Theoretical formulation and its application to the potential energy curve of the ground state of Li2

Hubač, Ivan, Svrček, Michal, Balková, Anna

Journal:

The Journal of Chemical Physics

Year:

1986

Language:

english

File:

PDF, 1004 KB

english, 1986

36

Applicability of multireference many-body perturbation theory to the Ne2+ molecule

Jozef Mášik, Ján Urban, Pavel Mach, Ivan Hubač

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 191 KB

english, 1997

37

Restricted Hartree-Fock and unrestricted Hartree-Fock as reference states in many-body perturbation theory: a critical comparison of the two approaches

Petr Čársky, Ivan Hubač

Journal:

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

Year:

1991

Language:

english

File:

PDF, 936 KB

english, 1991

38

State-Specific Brillouin−Wigner Multireference Coupled Cluster Study of the Singlet−Triplet Separation in the Tetramethyleneethane Diradical

Pittner, Jiří, Nachtigall, Petr, Čársky, Petr, Hubač, Ivan

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 31 KB

english, 2001

39

Correlation energy in triplet states comparison of many-body perturbation theory and configuration interaction for CH2 and O2

Petr Čársky, Michal Svrček, Ivan Hubač, Franklin B. Brown, Isaiah Shavitt

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 300 KB

english, 1982

40

Four- and 8-reference state-specific Brillouin–Wigner coupled-cluster method: Study of the singlet oxygen

Jiří Pittner, Petr Čársky, Ivan Hubač

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 99 KB

english, 2002

41

Fourth-order diagrammatic MB-RSPT calculations of the interaction energy between two helium atoms

Jozef Noga, Miroslav Urban, Vladimír Kellö, Ivan Hubač

Journal:

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

Year:

1981

Language:

english

File:

PDF, 495 KB

english, 1981

42

Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory

Banik, Subrata, Ravichandran, Lalitha, Brabec, Jiří, Hubač, Ivan, Kowalski, Karol, Pittner, Jiří

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 720 KB

english, 2015

43

Correlation energy of open-shell systems. Application of the many-body Rayleigh-Schrödinger perturbation theory in the restricted Roothaan-Hartree-Fock formalism

Hubač, Ivan, Čársky, Petr

Journal:

Physical Review A

Year:

1980

Language:

english

File:

PDF, 315 KB

english, 1980

44

Size-extensivity correction for the state-specific multireference Brillouin–Wigner coupled-cluster theory

Hubač, Ivan, Pittner, Jiřı́, Čársky, Petr

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 388 KB

english, 2000

45

Multireference Brillouin−Wigner Coupled Cluster Singles and Doubles Study of the Singlet−Triplet Separation in Alkylcarbenes †

Demel, Ondřej, Pittner, Jiří, Čársky, Petr, Hubač, Ivan

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 39 KB

english, 2004

46

Single-root multireference Brillouin-Wigner coupled-cluster theory: Applicability to the F[sub 2] molecule

Mášik, Jozef, Hubač, Ivan, Mach, Pavel

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 397 KB

english, 1998

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