I. Hubač

发表

Partitioning of the Vibrational-Electronic Hamiltonian. Ab Initio Correlated Calculations of the First Vibronic Transitions for Some Simple Molecules

R. Bartlett, E. A. Salter, C. Sosa, 1989 .

The coupled-cluster corrections to multi-reference configuration interaction method: the HF and F2 bond breaking description

I. Hubač, Leszek Meissner #, J. Gryniaków, 2005 .

Application of many-body rayleigh-schrödinger perturbation theory to calculation of ionization potentials and electron affinities

V. Kvasnicka, I. Hubač, A. Holubec, 1973 .

Calculation of singlet and triplet excitation energies, ionization potentials, and electron affinities of closed-shell systems by many-body Rayleigh-Schrödinger perturbation theory

V. Kvasnicka, I. Hubač, 1974 .

Application of rayleigh-schrödinger perturbation theory to calculation of excitation energies

I. Hubač, A. Holubec, V. Kvasnička, 1974 .

Multireference Brillouin–Wigner Coupled-Cluster Theory

P. Mach, J. Urban, P. Babinec, 1999 .

Multireference Brillouin—Wigner Coupled-Cluster Theory: Hilbert Space Approach

I. Hubač, J. Mášik, J. Masik, 1997 .

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

J. Urban, P. Babinec, V. Sychrovský, 1995 .

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

M. Urban, V. Kellö, I. Hubač, 1978 .

Multireference coupled cluster study of the oxyallyl diradical

J. Pittner, K. Bhaskaran-Nair, Ondřej Demel, 2012 .

Multireference coupled cluster method based on the Brillouin-Wigner perturbation theory

J. Pittner, I. Hubač, P. Čársky, 2005 .

On the application of Brillouin-Wigner perturbation theory to a relativistic and non-relativistic hydrogenic model problem

H. Quiney, S. Wilson, I. Hubač, 2001 .

On the generalized Brillouin-Wigner perturbation theory and the many-body problem

S. Wilson, I. Hubač, 2001 .

Ground and excited states of the Ne+3 molecule

J. Urban, V. Staemmler, I. Hubač, 2000 .

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

M. Svrček, I. Hubač, 1987 .

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

Ioannis S. K. Kerkines, J. Pittner, A. Mavridis, 2002 .

A posteriori corrections to multireference limited configuration interaction based on a Brillouin-Wigner perturbative analysis

P. Mach, S. Wilson, I. Hubač, 2002 .

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

V. Staemmler, I. Hubač, P. Čársky, 1982 .

On the Estimation of the Remainder Term in Møller-Plesset MP2 Theory from Limited Configuration Interaction

S. Wilson, I. Hubač, 2002 .

On the use of MP2 theory for electron molecules correlation in atoms and molecules

Stephen Wilson, S. Wilson, I. Hubač, 2001 .

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

P. Mach, J. Urban, I. Hubač, 1997 .

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

J. Pittner, I. Hubač, J. Šmydke, 2001 .

Correlation effects in the low‐lying excited states of the PPP models of alternant hydrocarbons. II. State correlation diagrams

J. Cizek, J. Paldus, I. Hubač, 2009 .

On the application of Brillouin—Wigner perturbation theory to multireference configuration mixing

P. Mach, Stephen Wilson, I. Hubač, 2002 .

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

I. Hubač, 1980 .

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

F. B. Brown, I. Shavitt, M. Svrček, 1982 .

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

M. Urban, R. Zahradník, I. Hubač, 1980 .

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

A. J. Sadlej, I. Hubač, 1981 .

Four-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the IBr Molecule

J. Pittner, Ondřej Demel, I. Hubač, 2001 .

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

I. Hubač, J. Mášik, 1997 .

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

P. Mach, A. Mavridis, I. Hubač, 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

M. Svrček, I. Hubač, A. Balková, 1986 .

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

Stephen Wilson, J. Masarik, I. Hubač, 2011 .

Correlation effects in the low–lying excited states of the PPP models of alternant hydrocarbons. I. Qualitative rules for the effect of limited configuration interaction

J. Cizek, J. Paldus, I. Hubač, 1974 .

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

Ivan Hubač, Jiří Pittner, Petr Čársky, 2002 .

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

J. Pittner, I. Hubač, P. Čársky, 2001 .

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

J. Pittner, J. Sancho‐García, I. Hubač, 2000 .

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

Ivan Hubač, Jiří Pittner, Petr Čársky, 2000 .

On the use of Brillouin-Wigner perturbation theory for many-body systems

S. Wilson, I. Hubač, 2000 .

Assessment of the single-root multireference Brillouin–Wigner coupled- cluster method: Test calculations on CH2, SiH2, and twisted ethylene

Petr Nachtigall, Ivan Hubač, Jiří Pittner, 1999 .

Multireference Brillouin-Wigner Coupled-Cluster Theory. Single-root approach.

Ivan Hubač, Jozef Mášik, I. Hubač, 1998 .

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

J. Noga, M. Urban, V. Kellö, 1980 .

Theoretical study of the HeN2+ 2 dication

P. Mach, Stephen Wilson, J. Masarik, 2013 .

Theoretical study of the helio hydrogen cyanide dication HeCNH2+

P. Mach, Stephen Wilson, I. Hubač, 2009 .

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

Ivan Hubač, Miroslav Urban, M. Urban, 1994 .

Spin adapted restricted open shell coupled cluster theory. Linear version

Ivan Hubač, Miroslav Urban, M. Urban, 1992 .

On the representation matrices for the symmetric group adapted to electron-pair and electron-group wave functions using graphical methods of spin algebras

S. Wilson, I. Hubač, 2012 .

Quantum entanglement and quantum information in biological systems

Stephen Wilson, I. Hubač, M. Švec, 2017 .

Many-body Brillouin–Wigner second-order perturbation theory: A robust and efficient approach to the multireference correlation problem†

P. Mach, P. Papp, S. Wilson, 2007 .

Many-Body Brillouin-Wigner Theories: Development and Prospects

Ivan Hubač, Stephen Wilson, Stephen Wilson, 2011 .

On the generalized multi-reference Brillouin-Wigner coupled cluster theory

S. Wilson, I. Hubač, 2001 .

On the use of limited configuration interaction for many-body systems

P. Mach, S. Wilson, I. Hubač, 2000 .

Brillouin-Wigner Methods for Many-Body Systems

Stephen Wilson, I. Hubač, 2009 .

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

Karol Kowalski, Ivan Hubač, Jiří Pittner, 2015, The Journal of chemical physics.

Computational methods of correlation energy

I. Hubač, P. Čársky, 1978 .

Many-body theory of correlation effects in externally perturbed systems

A. J. Sadlej, I. Hubač, 1982 .

Multireference Brillouin–Wigner coupled cluster (MR‐BWCC) theory applied to the H8 model: Comparison with CCSD(T) theory

Stephen Wilson, Pavel Mach, Ivan Hubač, 2005 .

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

Ivan Hubač, Petr Čársky, I. Hubač, 1980 .

Brillouin–Wigner Expansions for Molecular Electronic Structure

Stephen Wilson, I. Hubač, 2004 .

Brillouin-Wigner Expansions in Quantum Chemistry: A robust approach to the quantum many-body problem in molecules

S. Wilson, I. Hubač, 2003 .

Brillouin-Wigner Expansions in Quantum Chemistry: Bloch-Like and Lippmann-Schwinger-Like Equations

P. Mach, J. Pittner, I. Hubač, 2003 .

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

P. Mach, I. Hubač, J. Mášik, 1995 .

The diagrammatic perturbation theory for the interaction of two molecular systems treated by the extended Hückel theory

I. Hubač, V. Laurinc, V. Kvasnička, 1974 .

Single-root multireference Brillouin-Wigner coupled-cluster theory: Applicability to the F2 molecule

P. Mach, I. Hubač, J. Mášik, 1998 .

Breaking N2 triple bond: the coupled-cluster corrected multi-reference configuration interaction description

I. Hubač, J. Gryniaków, L. Meissner, 2004 .

A Collaborative Virtual Environment for Molecular Electronic Structure Theory: A Prototype for the Study of Many-Body Methods

Ivan Hubač, Stephen Wilson, Stephen Wilson, 2008 .

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

M. Urban, I. Hubač, 1977 .

CNDO/2 study of MeOH · O2NMe and MeOH · NMe3 hydrogen bonded complexes

S. Kovač, I. Hubač, A. Hasanein, 1974 .

Many-body perturbation theory of intermolecular interactions

I. Hubač, V. Laurinc, V. Kvasnička, 1974 .

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

I. Hubač, P. Čársky, 1991 .

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

H. Schaefer, S. Pal, I. Hubač, 2005 .

Brillouin-Wigner coupled cluster theory: Fock-space approach

H. Schaefer, N. Petraco, I. Hubač, 2002 .

Size-Extensive Brillouin-Wigner Perturbation Theory. Size-Extensive Brillouin-Wigner Coupled Cluster Theory

I. Hubač, 1996 .

Correlation energy in triplet electronic states. Application of the many-body Rayleigh-Schrödinger perturbation theory in the restricted Roothaan-Hartree-Fock formalism

I. Hubač, P. Čársky, 1981 .

Calculation of the correlation energy of molecules by many-body rayleigh-schrödinger perturbation theory up to third order

M. Urban, V. Kellö, I. Hubač, 1977 .

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

I. Hubač, P. Čársky, 1983 .

The Non-Adiabatic Molecular Hamiltonian: A Derivation Using Quasiparticle Canonical Transformations

Stephen Wilson, I. Hubač, 2008 .

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

M. Svrček, I. Hubač, 1988 .

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

J. Noga, M. Urban, V. Kellö, 1981 .

Many-Body Perturbation Theory for Vibrational Electronic Molecular Hamiltonian

M. Svrček, I. Hubač, 1992 .

SPIN ADAPTATIONS IN THE OPEN SHELL COUPLED CLUSTER THEORY WITH A SINGLE DETERMINANT RESTRICTED HARTREE-FOCK REFERENCE

M. Urban, P. Neogrády, I. Hubač, 1997 .

Summary and Prospects

Ivan Hubač, Stephen Wilson, Stephen Wilson, 2010 .

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

J. Pittner, Ondřej Demel, I. Hubač, 2004 .