P. Čársky

发表

Multireference configuration interaction and coupled-cluster calculations on the X3Σ−, a1Δ, and b1Σ+ states of the NF molecule

J. Pittner, S. Kardahakis, A. Mavridis, 2005 .

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 .

Recent Progress in Coupled Cluster Methods

Josef Paldus, Petr Čársky, Jiri Pittner, 2010 .

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

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

An ab initio investigation of the potential function of PH3

S. Civiš, V. Špirko, P. Čársky, 1986 .

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

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

MO approach to electronic spectra of radicals

R. Zahradník, P. Čársky, 1973 .

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 .

Theory of Chemical Reactivity

R. Zahradník, P. Hobza, Z. Slanina, 1978 .

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 .

Conjugated radicals. I. Introductory remarks and method of calculation

R. Zahradník, P. Čársky, 1970 .

Ab initio calculations and absolute rate theory. Critical test for a series of elementary gas‐phase reactions

R. Zahradník, R. Zahradnik, P. Čársky, 1979 .

Physical Properties and Reactivity of Radicals

P. Čársky, Rudolf Zahradní, 2007 .

Perspective on “MO approach to electronic spectra of radicals” Čársky P, Zahradník R (1973) Top Curr Chem 43: 1

R. Zahradník, P. Čársky, 2000 .

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 .

Radicals: their molecular orbitals, properties, and reactivity

R. Zahradník, P. Čársky, 1976 .

SCF-CI MO treatment of radicals having degenerate ground states

R. Zahradník, P. Čársky, J. Kuhn, 1974 .

Open shell cndo treatments on small and aliphatic radicals. Electronic spectra and some ground state properties

R. Zahradník, R. Zahradnik, P. Čársky, 1972 .

A remark on the comparison between the roothaan open shell and half-electron method

R. Zahradník, P. Čársky, 1972 .

Conjugated radicals

R. Zahradník, P. Čársky, 1970 .

Vinylidene carbene: a new C3H2 species

L. J. Schaad, B. A. Hess, H. Reisenauer, 1987 .

Activated complexes XHH, HXH, HXX, XHX (X F, Cl), twisted C2H4 and CH5. Ab initio SCF 4-31G calculations of force constants of C2H4 and CH5, and CNDO/S calculations of electronic transition energies

R. Zahradník, P. Čársky, 1979 .

Semiempirical all-valence-electron MO calculations on the electronic spectra of linear radicals with degenerate ground states

R. Zahradník, R. Zahradnik, P. Čársky, 1975 .

Incomplete GammaFm(x) Functions for Real Negative and Complex Arguments

Petr Čársky, Martin Polášek, M. Polasek, 1998 .

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

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

Ab initio SCF study of the vibrational spectra of nickel carbonyls Ni(CO) n , n = 1-4

A. Dedieu, P. Čársky, 1986 .

Ab Initio Calculations: Methods and Applications in Chemistry

M. Urban, P. Čársky, 1980 .

Conjugated radicals. II. Semiempirical calculations of electronic spectra of radical anions derived from alternant hydrocarbons

R. Zahradník, P. Čársky, 1970 .

Electronic structure and spectra of tetrathiotetracene and related molecules

H. Wedel, M. Kertész, Á. Kiss, 1979 .

Fission of Activated Carbon-Nitrogen and Carbon-Sulfur Bonds. VII. Kinetics of Ketol Formation from α,β-Unsaturated Ketones in Alkaline Media

P. Zuman, V. Horák, P. Čársky, 1965 .

The C4H8.bul.+ potential energy surface. 1. The cyclobutane radical cation

P. Jungwirth, T. Bally, P. Čársky, 1993 .

Ab initio calculations on the energy of activation and tunneling in the automerization of cyclobutadiene

R. Bartlett, J. Noga, G. Fitzgerald, 1988 .

Reduced double-minimum potential curves for XY3 pyramidal molecules

S. Civiš, V. Špirko, S. Beran, 1985 .

Cyclobutadiene radical cation. An ab initio study of the Jahn-Teller surface

P. Jungwirth, T. Bally, M. Roeselová, 1995 .

Ab initio calculations of vibrational spectra and their use in the identification of unusual molecules

L. J. Schaad, B. A. Hess, R. Zahradník, 1986 .

Open shell CNDO treatments on small inorganic radicals

R. Zahradník, M. Machacek, P. Čársky, 1973 .

Cubic‐grid Gaussian basis sets for electron scattering calculations. I. Definition and construction

J. Michl, V. Hrouda, P. Čársky, 1995 .

Conjugated radicals : Theoretical study of redox equilibria

R. Zahradník, S. Hünig, D. Scheutzow, 1969 .

Conjugated radicals

R. Zahradník, P. Čársky, 1971 .

Conjugated radicals. XVIII. Photoelectron spectroscopy as a source of electronic spectral data for radical cations

R. Zahradník, Z. Slanina, P. Čársky, 1973 .

Variational calculations on the Ag vibrational states, the automerization, and the predicted Raman spectrum of cyclobutadiene

L. J. Schaad, B. A. Hess, V. Špirko, 1990 .

Ab Initio Calculations

Petr Čársky, Miroslav Urban, M. Urban, 1980 .

Conjugated radicals. IX. Experimental study and the LCI- [limited configuration interaction]SCF open shell calculations on the electronic spectra and the redox equilibria of the nitrogen-containing violenes

R. Zahradník, D. Scheutzow, P. Čársky, 1971 .

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 .

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 .

Ab initio calculations of the equilibrium constants of the gas-phase reactions C2H2 + OH− [rlhar2] C2H- + H2O and Li + H2O [rlhar2] LiOH + H

R. Zahradník, P. Čársky, I. Kozak, 1976 .

Ab initio calculations on the structure of the cyclopropenyl anion

L. J. Schaad, B. A. Hess, P. Čársky, 1984 .

Ab initio second-order Moller-Plesset calculation of the vibrational spectra of cyclobutadiene and its isotopic derivatives

L. J. Schaad, B. A. Hess, P. Čársky, 1983 .

Joint experimental and theoretical study of vibrationally inelastic electron scattering on propane.

J. Michl, R. Čurík, D. David, 2004, Journal of Chemical Physics.

Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra

L. J. Schaad, C. S. Ewig, D. Michalska, 1988 .

Use of molecular symmetry in coupled‐cluster theory

L. J. Schaad, J. Noga, B. A. Hess, 1987 .

Propargylene: A C3H2 isomer with unusual bonding

L. J. Schaad, B. A. Hess, H. Reisenauer, 1989 .

Coupling of electronic and nuclear motion in a negative ion resonance: Experimental and theoretical study of benzene

P. Čárský, M. Allan, R. Čurík, 2019, The Journal of Chemical Physics.

Ab initio studies of chemical equilibria. Equilibria containing first row hydrides AH2, AH3, and AH4 and their positive ions

M. Urban, Z. Slanina, V. Kellö, 1978 .

Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature

Petr Čársky, Roman Čurík, R. Čurík, 2015, Theoretical Chemistry Accounts.

Vibrational Excitations of Polyatomic Molecules

R. Čurík, P. Čársky, 2011 .

Towards efficient ab initio calculations of electron scattering by polyatomic molecules: II. Efficient evaluation of exchange integrals

P. Čárský, P. Čársky, 2010 .

Vibrationally inelastic electron scattering in a two-channel approximation

R. Čurík, P. Čársky, 2008 .

Vibrationally inelastic electron scattering on polyatomic molecules by the discrete momentum representation (DMR) method

R. Čurík, P. Čársky, 2003 .

Ab initio studies on the ground-state potential surface and vibrational spectra of NSF and SNF

L. J. Schaad, B. A. Hess, R. Zahradník, 1984 .

Electron-impact vibrational excitation of cyclopropane.

M. Allan, R. Čurík, P. Čársky, 2015, The Journal of chemical physics.

The Jahn—Teller potential energy surface of H+4

P. Jungwirth, T. Bally, P. Čársky, 1992 .

Acidity of carboxylic acids: a rebuttal and redefinition.

O. Exner, P. Čársky, 2001, Journal of the American Chemical Society.

Ab initio calculations of substituent constants: a reinvestigation

O. Exner, M. Ingr, P. Čársky, 1997 .

MP4 Interaction energies and basis set superposition errors for the (H2)2dimer

P. Hobza, J. Sauer, R. Zahradnik, 1987 .

Role of entropy in formation of van der Waals complexes

P. Hobza, R. Zahradnik, P. Čársky, 1979 .

Multireference Brillouin-Wigner coupled cluster singles and doubles (MRBWCCSD) and multireference doubles configuration interaction (MRD-CI) calculations for the Bergman cyclization reaction

J. Pittner, W. Wenzel, P. Čárský, 2003 .

INDO/S calculations on simple silicon compounds and some silicon organic molecules

R. Zahradník, J. Sauer, P. Čársky, 1982 .

Cubic-grid Gaussian basis sets for electron scattering calculations IV

J. Michl, V. Hrouda, M. Polasek, 1994 .

Efficient evaluation of the matrix elements of the Coulomb potential between plane waves and Gaussians

Petr Čársky, Martin Polaásek, P. Čársky, 2002 .

Multireference Coupled-Cluster Methods: Recent Developments

Josef Paldus, Jiří Pittner, Petr Čársky, 2010 .

The C4H6•+ Potential Energy Surface. 2. The Reaction of Ethylene Radical Cation with Acetylene

Zdenek Chval, Petr Čársky, P. Čárský, 1998 .

The C4H6•+ Potential Energy Surface. 1. The Ring-Opening Reaction of Cyclobutene Radical Cation and Related Rearrangements

T. Bally, G. Sastry, P. Čársky, 1998 .

Conjugated radicals. III. Calculations of electronic spectra of alternant odd radicals of the allyl, benzyl, and phenalenyl types

R. Zahradník, P. Čársky, 1970 .

Electronic spectra and semiempirical calculations on dinegative ions of acenaphthylene, fluoranthene and aceheptylene

R. Zahradník, J. Pancír̆, V. Rejholec, 1972 .

The superposition error problem: the (HF)2 and (H2O)2 complexes at the SCF and MP2 levels

R. Zahradník, P. Hobza, B. Schneider, 1986 .

Semiempirical estimates of the correlation energy in small clusters of hydrogen atoms

R. Zahradník, P. Hobza, P. Čársky, 1975 .

Computational methods of correlation energy

I. Hubač, P. Čársky, 1978 .

The dimer (HCl) 2 : Stationary points on the SCF 4-31G energy hypersurface and the role of entropy in the dimer formation

R. Zahradník, P. Hobza, P. Čársky, 1979 .

Applicability of the supermolecule MP2 approach to intermolecular interactions: He2 and Ne2

P. Hobza, J. Sauer, R. Zahradnik, 1987 .

Infrared transition moments of ethylene-d

E. Thulstrup, V. Balaji, P. Čársky, 1991 .

Stacking interactions: Ab initio SCF and MP2 study on (H2O)2, (H2S)2, (HCN)2, (CH2O)2 and (C2H4)2

R. Zahradník, P. Hobza, A. Mehlhorn, 1986 .

Ab initio Calculations on the Structure of the Benzene Dimer

E. W. Schlag, H. Selzle, P. Čársky, 1988 .

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 in Quantum Chemistry: Bloch-Like and Lippmann-Schwinger-Like Equations

P. Mach, J. Pittner, I. Hubač, 2003 .

Ground states of BeC and MgC: A comparative multireference Brillouin–Wigner coupled cluster and configuration interaction study†

Ioannis S. K. Kerkines, A. Mavridis, C. Tsipis, 2005 .

Joint experimental and theoretical study on vibrational excitation cross sections for electron collisions with diacetylene.

M. Allan, R. Čurík, I. Paidarová, 2014, The journal of physical chemistry. A.

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition.

P. Čárský, R. Čurík, Š. Varga, 2012, The Journal of chemical physics.

Cubic-grid Gaussian basis sets for electron scattering calculations. II. Matrix elements

J. Michl, P. Čárský, V. Hrouda, 1995 .

Cubic‐grid Gaussian basis sets for electron scattering calculations. III. Effect of basis‐set translation and size on the calculated cross section

J. Michl, P. Čárský, D. Antic, 1995 .

Discrete momentum representation method for polar molecules: Calculation of the elastic electron scattering on theH2Omolecule

J. Horáček, M. Polasek, M. Ingr, 2000 .

Towards efficient ab initio calculations of electron scattering by polyatomic molecules: I. Efficient numerical quadrature of the UGT term

P. Čársky, 2010 .

Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature

Petr Čársky, Roman Čurík, R. Čurík, 2014, Theoretical Chemistry Accounts.

Cubic-Grid Gaussian Basis Sets for electron scattering calculations Part V. Tests for simple empirical potentials

M. Polasek, P. Čársky, 1995 .

Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane‐wave basis

P. Čárský, P. Čársky, 2009 .

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis

P. Čárský, P. Čársky, 2007 .

Vibrational Spectra by Electron Impact: Theoretical Models for Intensities

R. Čurík, P. Čársky, 2006 .

Vibrationally inelastic collisions of slow electrons with cyclopropane and diacetylene

M. Allan, R. Čurík, P. Čársky, 2012 .

Heavy-atom tunneling in cyclobutadiene:Ab initio calculation of the intensities ofag Raman lines

J. Michl, P. Čárský, P. Čársky, 1992 .

Ag vibrational levels of cyclobutadiene on a new potential energy surface

J. Michl, P. Čárský, J. Downing, 1991 .

Coupled Cluster Study of Polycyclopentanes: Structure and Properties of C5H2n, n = 0-4

J. Pittner, J. Michl, P. Čárský, 2008 .

The performance of the multireference Brillouin–Wigner coupled cluster singles and doubles method on the insertion of Be into H2

J. Pittner, R. Gdanitz, P. Čársky, 2004 .

Direct calculation of the energy gradient with cartesian Gaussian basis sets

R. Zahradník, H. Huber, P. Čársky, 1976 .

Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

S. Sauer, R. Čurík, I. Paidarová, 2016 .

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 .

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 .

AB INITIO STUDY OF THE STRUCTURES AND VIBRATIONAL SPECTRA OF THE HUECKEL 4N HETEROCYCLES AZIRINE, OXIRENE AND THIIRENE

L. J. Schaad, B. A. Hess, P. Čársky, 1983 .

MM2 study of 20‐hydroxy‐4,7,13,16‐tetraoxa‐1,10‐diazabicyclo [8,8,3] heneicosane and its formation controlled by hydrogen bonding

P. Hobza, I. Stibor, P. Holý, 1990 .

Ab initio studies of chemical equilibria. A refined approach to the reaction NH−2 + H2 ⇌ NH3 + H−

M. Urban, R. Zahradník, V. Kellö, 1979 .

Polarization functions for gaussian basis sets for the first row atoms

M. Urban, V. Kellö, P. Čársky, 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 .

Clusters of hydrogen molecules: Ab initio SCF calculations corrected semiempirically for correlation energies

R. Zahradník, P. Hobza, P. Čársky, 1979 .

CNDO treatments on electronic spectra of small molecules

R. Zahradník, P. Čársky, 1973 .

A multireference coupled-cluster potential energy surface of diazomethane, CH(2)N(2).

Ioannis S. K. Kerkines, A. Mavridis, P. Čársky, 2005, The journal of physical chemistry. A.

Recent progress in coupled cluster methods : theory and applications

J. Paldus, J. Pittner, P. Čárský, 2010 .

Use of molecular symmetry in two‐electron integral transformation An MP2 program compatible with HONDO 5

Petr Čársky, L. J. Schaad, Lawrence J. Schaad, 1984 .

Conjugated radicals. V. Semiempirical calculations on the electronic spectra of perylene, α,ω-diphenylpolyene and polyphenyl anion radical

R. Zahradník, P. Čársky, 1970 .

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

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