Ivan Hubač : rechercher sur Z-Library

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

Année:

1980

Langue:

english

Fichier:

PDF, 618 KB

english, 1980

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

Journal:

Molecular Physics

Année:

2005

Langue:

english

Fichier:

PDF, 169 KB

english, 2005

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

Année:

2011

Langue:

english

Fichier:

PDF, 721 KB

english, 2011

Theoretical study of the HeN 2+2 dication

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

Journal:

Molecular Physics

Année:

2013

Langue:

english

Fichier:

PDF, 183 KB

english, 2013

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

Jozef Mášik, Ján Urban, Pavel Mach, Ivan Hubač

Journal:

Ivan Hubač, Miroslav Urban, Vladimír Kellö

Année:

1997

Langue:

english

Fichier:

PDF, 191 KB

english, 1997

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

Journal:

Année:

1979

Langue:

english

Fichier:

PDF, 413 KB

english, 1979

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:

Pavel Mach, Ivan Hubač, Aristides Mavridis

Année:

1982

Langue:

english

Fichier:

PDF, 300 KB

english, 1982

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

Journal:

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

Année:

1994

Langue:

english

Fichier:

PDF, 428 KB

english, 1994

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

Journal:

Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 200 KB

english, 2005

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

Jiří Pittner, Petr Čársky, Ivan Hubač

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 99 KB

english, 2002

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

Ivan Hubač, Petr Čársky

Journal:

Michal Svrček, Ivan Hubač

Année:

1983

Langue:

english

Fichier:

PDF, 355 KB

english, 1983

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

Journal:

Ivan Hubač, Michal Svrček

Année:

1987

Langue:

english

Fichier:

PDF, 532 KB

english, 1987

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

Journal:

Année:

1988

Langue:

english

Fichier:

PDF, 1.52 MB

english, 1988

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

Jozef Mášik, Ivan Hubač, Pavel Mach

Journal:

Miroslav Urban, Ivan Hubač

Année:

1995

Langue:

english

Fichier:

PDF, 1.04 MB

english, 1995

Introduction

Journal:

Petr Čársky, Ivan Hubač, Volker Staemmler

Année:

1995

Langue:

english

Fichier:

PDF, 84 KB

english, 1995

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

Journal:

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

Année:

1982

Langue:

english

Fichier:

PDF, 319 KB

english, 1982

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)

Année:

1981

Langue:

english

Fichier:

PDF, 495 KB

english, 1981

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)

Année:

1980

Langue:

english

Fichier:

PDF, 502 KB

english, 1980

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)

Année:

1977

Langue:

english

Fichier:

PDF, 583 KB

english, 1977

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)

Année:

1991

Langue:

english

Fichier:

PDF, 936 KB

english, 1991

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)

Année:

1977

Langue:

english

Fichier:

PDF, 583 KB

english, 1977

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:

Ivan Hubač, Andrzej J. Sadlej

Année:

1978

Langue:

english

Fichier:

PDF, 324 KB

english, 1978

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

Journal:

Michal Svrček, Ivan Hubač

Année:

1981

Langue:

english

Fichier:

PDF, 325 KB

english, 1981

Separation of vibrational-electronic Hamiltonian in crude representation

Journal:

Czechoslovak Journal of Physics

Année:

1991

Langue:

english

Fichier:

PDF, 492 KB

english, 1991

Multireference coupled cluster study of the oxyallyl diradical

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

Journal:

Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 204 KB

english, 2012

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

Année:

2001

Langue:

english

Fichier:

PDF, 83 KB

english, 2001

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

Année:

1980

Langue:

english

Fichier:

PDF, 315 KB

english, 1980

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:

Hubač, Ivan, Pittner, Jiřı́, Čársky, Petr

Année:

1999

Langue:

english

Fichier:

PDF, 455 KB

english, 1999

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

Journal:

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

Année:

2000

Langue:

english

Fichier:

PDF, 388 KB

english, 2000

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

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 39 KB

english, 2004

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

Année:

2001

Langue:

english

Fichier:

PDF, 31 KB

english, 2001

Theoretical study of the helio hydrogen cyanide dication HeCNH 2+

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

Journal:

Molecular Physics

Année:

2009

Langue:

english

Fichier:

PDF, 417 KB

english, 2009

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:

Neogrády, Pavel, Urban, Miroslav, Hubac̆, Ivan

Année:

2002

Langue:

english

Fichier:

PDF, 330 KB

english, 2002

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

Journal:

Neogrády, Pavel, Urban, Miroslav, Hubač, Ivan

Année:

1994

Langue:

english

Fichier:

PDF, 1.22 MB

english, 1994

Spin adapted restricted open shell coupled cluster theory. Linear version

Journal:

Hubač, Ivan, Neogrády, Pavel

Année:

1992

Langue:

english

Fichier:

PDF, 790 KB

english, 1992

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

Journal:

Physical Review A

Année:

1994

Langue:

english

Fichier:

PDF, 356 KB

english, 1994

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:

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

Année:

1986

Langue:

english

Fichier:

PDF, 1004 KB

english, 1986

Brillouin–Wigner coupled cluster theory. Fock-space approach

Journal:

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

Année:

2002

Langue:

english

Fichier:

PDF, 342 KB

english, 2002

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

Journal:

Mášik, Jozef, Hubač, Ivan, Mach, Pavel

Année:

2000

Langue:

english

Fichier:

PDF, 279 KB

english, 2000

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

Journal:

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

Année:

1998

Langue:

english

Fichier:

PDF, 397 KB

english, 1998

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

Journal:

Collection of Czechoslovak Chemical Communications

Année:

1980

Langue:

english

Fichier:

PDF, 834 KB

english, 1980

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:

Année:

1998

Langue:

english

Fichier:

PDF, 70 KB

english, 1998

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

Année:

1995

Langue:

english

Fichier:

PDF, 62 KB

english, 1995

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

Année:

1997

Langue:

english

Fichier:

PDF, 83 KB

english, 1997

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

Hubač, Ivan

Année:

1978

Langue:

english

Fichier:

PDF, 2.94 MB

english, 1978

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: