New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states.
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[1] R. Bartlett,et al. Connected quadruples for the frequencies of O3 , 1999 .
[2] Karol Kowalski,et al. The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt , 2001 .
[3] Josef Paldus,et al. Orthogonally spin‐adapted state‐universal coupled‐cluster formalism: Implementation of the complete two‐reference theory including cubic and quartic coupling terms , 1994 .
[4] Peter Pulay,et al. Localizability of dynamic electron correlation , 1983 .
[5] Ludwik Adamowicz,et al. STATE-SELECTIVE MULTIREFERENCE COUPLED-CLUSTER THEORY EMPLOYING THE SINGLE-REFERENCE FORMALISM : IMPLEMENTATION AND APPLICATION TO THE H8 MODEL SYSTEM , 1994 .
[6] Ove Christiansen,et al. Response functions in the CC3 iterative triple excitation model , 1995 .
[7] R. Bartlett,et al. Equation-of-motion coupled-cluster calculations of excitation energies. The challenge of ozone , 1999 .
[8] Karol Kowalski,et al. Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches , 2002 .
[9] Per Jensen,et al. Variational EKE-calculations of rovibrational energies of the ozone molecule from an empirical potential function , 2000 .
[10] Anna I. Krylov,et al. Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models , 2000 .
[11] V. Kellö,et al. Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties , 1991 .
[12] P. Piecuch,et al. A comparison of the renormalized and active-space coupled-cluster methods: Potential energy curves of BH and F2 , 2001 .
[13] Konrad Mauersberger,et al. Effect of isotopic substitution on the visible absorption spectrum of ozone , 1991 .
[14] Rodney J. Bartlett,et al. Similarity transformed equation-of-motion coupled-cluster study of ionized, electron attached, and excited states of free base porphin , 1997 .
[15] Konrad Mauersberger,et al. Near‐infrared absorption spectra of 16O3 and 18O3: Adiabatic energy of the 1A2 state? , 1990 .
[16] Rodney J. Bartlett,et al. Coupled-cluster calculations of the electronic excitation spectrum of free base porphin in a polarized basis , 1998 .
[17] Hans-Joachim Werner,et al. Local perturbative triples correction (T) with linear cost scaling , 2000 .
[18] S. Peyerimhoff,et al. Theoretical study of the ground and excited states of ozone in its symmetric nuclear arrangement , 1993 .
[19] Martin Schütz,et al. Low-order scaling local electron correlation methods. V. Connected triples beyond (T): Linear scaling local CCSDT-1b , 2002 .
[20] Josef Paldus,et al. Time-dependent coupled cluster approach: Excitation energy calculation using an orthogonally spin-adapted formalism , 1986 .
[21] K. Hirao,et al. Cluster expansion of the wavefunction. Pseudo‐orbital theory based on the SAC expansion and its application to the spin density of open‐shell systems , 1978 .
[22] Martin Schütz,et al. Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T) , 2000 .
[23] M. Griggs,et al. Absorption Coefficients of Ozone in the Ultraviolet and Visible Regions , 1968 .
[24] Karol Kowalski,et al. Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond , 2000 .
[25] Mark S. Gordon,et al. General atomic and molecular electronic structure system , 1993, J. Comput. Chem..
[26] K. Ruedenberg,et al. Potential energy surfaces of ozone. I , 1991 .
[27] John D. Watts,et al. Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods , 1996 .
[28] Trygve Helgaker,et al. Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O , 1990 .
[29] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[30] Josef Paldus,et al. Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodst†‡§ , 1971 .
[31] R. Bartlett,et al. The coupled‐cluster single, double, triple, and quadruple excitation method , 1992 .
[32] T. Daniel Crawford,et al. Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules , 2002 .
[33] Rodney J. Bartlett,et al. The equation-of-motion coupled-cluster method: Excitation energies of Be and CO , 1989 .
[34] Karol Kowalski,et al. The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches , 2000 .
[35] D. Katayama. New vibrational quantum number assignments for the UV absorption bands of ozone based on the isotope effect , 1979 .
[36] Karol Kowalski,et al. Extension of the method of moments of coupled-cluster equations to excited states: The triples and quadruples corrections to the equation-of-motion coupled-cluster singles and doubles energies , 2002 .
[37] Michael J. McGuire,et al. Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches , 2002 .
[38] Karol Kowalski,et al. The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach , 2000 .
[39] H. Monkhorst,et al. Coupled-cluster method for multideterminantal reference states , 1981 .
[40] J. W. Gallagher,et al. Critical Survey of Data on the Spectroscopy and Kinetics of Ozone in the Mesosphere and Thermosphere , 1987 .
[41] Rodney J. Bartlett,et al. Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons , 1997 .
[42] R. Bartlett,et al. EOMXCC: A New Coupled-Cluster Method for Electronic Excited States , 1999 .
[43] Josef Paldus,et al. Coupled cluster approaches with an approximate account of triexcitations and the optimized inner projection technique , 1990, Physical review. B, Condensed matter.
[44] R. Bartlett,et al. The description of N2 and F2 potential energy surfaces using multireference coupled cluster theory , 1987 .
[45] Hideo Sekino,et al. A linear response, coupled‐cluster theory for excitation energy , 1984 .
[46] Curtis L. Janssen,et al. An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations , 1988 .
[47] K. Ruedenberg,et al. Global potential energy surfaces for the lowest two 1A′ states of ozone , 1997 .
[48] P. Piecuch,et al. New type of noniterative energy corrections for excited electronic states: Extension of the method of moments of coupled-cluster equations to the equation-of-motion coupled-cluster formalism , 2001 .
[49] R. Bartlett,et al. The inclusion of connected triple excitations in the equation‐of‐motion coupled‐cluster method , 1994 .
[50] K. Hirao,et al. A generalization of the Davidson's method to large nonsymmetric eigenvalue problems , 1982 .
[51] R. Bartlett,et al. The full CCSDT model for molecular electronic structure , 1987 .
[52] R. Bartlett,et al. COUPLED-CLUSTER CALCULATIONS OF STRUCTURE AND VIBRATIONAL FREQUENCIES OF OZONE : ARE TRIPLE EXCITATIONS ENOUGH? , 1998 .
[53] Hiroshi Nakatsuji,et al. Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories , 1979 .
[54] J. Cizek. On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , 1966 .
[55] N. Nakatsuji,et al. Cluster expansion of the wavefunction. Excited states , 1978 .
[56] K. Ruedenberg,et al. Strong shifts in diabatic nondynamic electron correlations cause conical intersection between low‐lying closed‐shell adiabatic singlets of like symmetry in ozone , 1993 .
[57] S. J. Cole,et al. Towards a full CCSDT model for electron correlation , 1985 .
[58] Karol Kowalski,et al. Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results , 2001 .
[59] Julia E. Rice,et al. The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results , 1987 .
[60] P. Piecuch,et al. Method of moments of coupled-cluster equations: The quasivariational and quadratic approximations , 2003 .
[61] P. Schleyer. Encyclopedia of computational chemistry , 1998 .
[62] John F. Stanton,et al. The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties , 1993 .
[63] J. Olsen,et al. Erratum: “A full configuration interaction and coupled-cluster study of the potential-energy surfaces for the lowest singlet excited state of N2” [J. Chem. Phys. 113, 6677 (2000)] , 2001 .
[64] R. Bartlett,et al. A Critical Assessment of Multireference-Fock Space CCSD and Perturbative Third-Order Triples Approximations for Photoelectron Spectra and Quasidegenerate Potential Energy Surfaces , 1999 .
[65] Karol Kowalski,et al. Can ordinary single-reference coupled-cluster methods describe the potential energy curve of N2? The renormalized CCSDT(Q) study , 2001 .
[66] D R Yarkony,et al. Modern electronic structure theory , 1995 .
[67] J. Olsen,et al. An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B2 molecule , 2001 .
[68] Rodney J. Bartlett,et al. Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method , 2001 .
[69] Hiroshi Nakatsuji,et al. Cluster expansion of the wavefunction. Pseduo-orbital theory applied to spin correlation , 1977 .
[70] P. Piecuch,et al. Molecular quadrupole moment functions of HF and N2. I. Ab initio linear‐response coupled‐cluster results , 1996 .
[71] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[72] S. Kucharski,et al. Can ordinary single-reference coupled-cluster methods describe potential energy surfaces with nearly spectroscopic accuracy? The renormalized coupled-cluster study of the vibrational spectrum of HF , 2001 .
[73] Peter Pulay,et al. Local configuration interaction: An efficient approach for larger molecules , 1985 .
[74] P. Piecuch,et al. Improved computational strategy for the state‐selective coupled‐cluster theory with semi‐internal triexcited clusters: Potential energy surface of the HF molecule , 1995 .
[75] F. Coester,et al. Short-range correlations in nuclear wave functions , 1960 .
[76] Henrik Koch,et al. Coupled cluster response functions , 1990 .
[77] Julia E. Rice,et al. An efficient closed-shell singles and doubles coupled-cluster method , 1988 .
[78] Rodney J. Bartlett,et al. Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches , 1999 .
[79] K. Ruedenberg,et al. The intersection seam between the 11A′ and 21A′ states of ozone , 1997 .
[80] S. Peyerimhoff,et al. Potential energy surfaces of ozone in its ground state and in the lowest-lying eight excited states , 1993 .
[81] S. Kucharski,et al. Coupled-cluster methods with internal and semi-internal triply excited clusters: Vibrational spectrum of the HF molecule , 1999 .
[82] Josef Paldus,et al. A Critical Assessment of Coupled Cluster Method in Quantum Chemistry , 2007 .
[83] K. Ruedenberg,et al. An intersection seam between the ground state of ozone and an excited state of like symmetrya) , 1990 .
[84] T. H. Dunning. Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms , 1970 .
[85] Jerzy Leszczynski,et al. COMPUTATIONAL CHEMISTRY: Reviews of Current Trends , 2006 .
[86] H. Werner,et al. Local treatment of electron excitations in the EOM-CCSD method , 2003 .
[87] John D. Watts,et al. Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies , 1995 .
[88] Robert J. Buenker,et al. Energy extrapolation in CI calculations , 1975 .
[89] E. Davidson. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices , 1975 .
[90] Henry F. Schaefer,et al. A new implementation of the full CCSDT model for molecular electronic structure , 1988 .
[91] Poul Jørgensen,et al. Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies , 1996 .
[92] B. Roos,et al. A theoretical study of the low-lying excited states of ozone , 1995 .
[93] R. Bartlett,et al. Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations , 1991 .
[94] P. Piecuch,et al. The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances , 2002 .
[95] S. Pal,et al. Use of Cluster Expansion Methods in the Open-Shell Correlation Problem , 1989 .
[96] Karol Kowalski,et al. Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism ☆ , 2001 .
[97] N. Oliphant,et al. Coupled‐cluster method truncated at quadruples , 1991 .
[98] M. Head‐Gordon,et al. A fifth-order perturbation comparison of electron correlation theories , 1989 .
[99] I. Lindgren,et al. On the connectivity criteria in the open-shell coupled-cluster theory for general model spaces , 1987 .
[100] Rodney J. Bartlett,et al. Formulation and implementation of the full coupled-cluster method through pentuple excitations , 2002 .
[101] P. Piecuch,et al. Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions , 2002 .
[102] Jensen,et al. Determination of the Effective Ground State Potential Energy Function of Ozone from High-Resolution Infrared Spectra. , 1999, Journal of molecular spectroscopy.
[103] Josef Paldus,et al. Orthogonally spin-adapted coupled-cluster equations involving singly and doubly excited clusters. Comparison of different procedures for spin-adaptation , 1989 .
[104] Jeppe Olsen,et al. Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations , 1989 .
[105] H. Monkhorst,et al. Some aspects of the time-dependent coupled-cluster approach to dynamic response functions , 1983 .
[106] F. Coester,et al. Bound states of a many-particle system , 1958 .
[107] J. Olsen,et al. Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory , 1996 .
[108] Don W. Arnold,et al. Study of low‐lying electronic states of ozone by anion photoelectron spectroscopy of O−3 , 1994 .
[109] M. Hoffmann,et al. Low-lying potential energy surfaces , 2002 .
[110] Donald C. Comeau,et al. The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states , 1993 .
[111] P Pulay,et al. Local Treatment of Electron Correlation , 1993 .
[112] Jeppe Olsen,et al. Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models , 1995 .
[113] P. Piecuch,et al. Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system , 2002 .
[114] R. Bartlett,et al. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .