On our efforts constructing a proper multireference coupled-cluster method
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[1] D R Yarkony,et al. Modern electronic structure theory , 1995 .
[2] Michael Hanrath,et al. An exponential multireference wave-function Ansatz. , 2005, The Journal of chemical physics.
[3] Henrik Koch,et al. Coupled cluster response functions , 1990 .
[4] H. Monkhorst,et al. Coupled-cluster method for multideterminantal reference states , 1981 .
[5] Gulzari Malli,et al. Relativistic and electron correlation effects in molecules and solids , 1994 .
[6] Uttam Sinha Mahapatra,et al. A state-specific multi-reference coupled cluster formalism with molecular applications , 1998 .
[7] Josef Paldus,et al. Algebraic Approach to Coupled Cluster Theory , 1994 .
[8] R. Bartlett,et al. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .
[9] Hans Lischka,et al. A general multireference configuration interaction gradient program , 1992 .
[10] Francesco A Evangelista,et al. Coupling term derivation and general implementation of state-specific multireference coupled cluster theories. , 2007, The Journal of chemical physics.
[11] J. Gauss,et al. Spin-restricted open-shell coupled-cluster theory , 1997 .
[12] Sanghamitra Das,et al. Full implementation and benchmark studies of Mukherjee's state-specific multireference coupled-cluster ansatz. , 2010, The Journal of chemical physics.
[13] Péter G. Szalay,et al. New Versions of Approximately Extensive Corrected Multireference Configuration Interaction Methods , 1996 .
[14] Ludwik Adamowicz,et al. A state-selective multireference coupled-cluster theory employing the single-reference formalism , 1993 .
[15] Robert J. Gdanitz,et al. The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD) , 1988 .
[16] R. Bartlett. Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry , 1989 .
[17] Ludwik Adamowicz,et al. Multireference coupled cluster method for electronic structure of molecules , 1993 .
[18] Ericka Stricklin-Parker,et al. Ann , 2005 .
[19] J. Paldus,et al. Externally corrected singles and doubles coupled cluster methods for open-shell systems , 1997 .
[20] S. Hirata. Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories , 2003 .
[21] J. Arponen,et al. Variational principles and linked-cluster exp S expansions for static and dynamic many-body problems , 1983 .
[22] Francesco A Evangelista,et al. High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems. , 2006, The Journal of chemical physics.
[23] Rodney J. Bartlett,et al. Hilbert space multireference coupled-cluster methods. I: The single and double excitation model , 1991 .
[24] Ernest R. Davidson,et al. Hylleraas variational perturbation theory: Application to correlation problems in molecular systems , 1988 .
[25] Rodney J. Bartlett,et al. Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem , 1978 .
[26] Uttam Sinha Mahapatra,et al. Development of a size-consistent state-specific multireference perturbation theory with relaxed model-space coefficients , 1999 .
[27] J. Simons,et al. A potentially size‐consistent multiconfiguration based coupled electron pair approximation , 1989 .
[28] M. Urban,et al. Coupled-cluster study of spectroscopic constants of the alkali metal diatomics: ground and the singlet excited states of Na-2, NaLi, NaK and NaRb , 2005 .
[29] Péter G. Szalay,et al. High-quality theoretical potential energy surface for Be2 by using the multireference averaged quadratic coupled-cluster (MR-AQCC) method and large basis sets , 1996 .
[30] Rodney J. Bartlett,et al. Alternative ansätze in single reference coupled-cluster theory. III. A critical analysis of different methods , 1995 .
[31] Rodney J. Bartlett,et al. Analytic energy derivatives in many‐body methods. I. First derivatives , 1989 .
[32] Leszek Meissner,et al. Size-consistency corrections for configuration interaction calculations , 1988 .
[33] Debashis Mukherjee,et al. Normal order and extended Wick theorem for a multiconfiguration reference wave function , 1997 .
[34] Trygve Helgaker,et al. Configuration-interaction energy derivatives in a fully variational formulation , 1989 .
[35] H. Lischka,et al. Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method , 2000 .
[36] Mihály Kállay,et al. A general state-selective multireference coupled-cluster algorithm , 2002 .
[37] Rodney J. Bartlett,et al. A multi-reference coupled-cluster method for molecular applications , 1984 .
[38] Jiří Pittner,et al. Continuous transition between Brillouin-Wigner and Rayleigh-Schrödinger perturbation theory, generalized Bloch equation, and Hilbert space multireference coupled cluster , 2003 .
[39] P. Schleyer. Encyclopedia of computational chemistry , 1998 .
[40] G. Diercksen,et al. Methods in Computational Molecular Physics , 1983 .
[41] Rodney J. Bartlett,et al. Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI , 1993 .
[42] Nevin Horace Oliphant,et al. A multireference coupled-cluster method using a single-reference formalism. , 1991 .
[43] Horace Traubel. Collect , 1904 .
[44] R. Bartlett,et al. Coupled-cluster method for open-shell singlet states , 1992 .
[45] Michael Hanrath,et al. Initial applications of an exponential multi-reference wavefunction ansatz , 2006 .
[46] Mihály Kállay,et al. Higher excitations in coupled-cluster theory , 2001 .
[47] Ivan Hubač,et al. Four- and 8-reference state-specific Brillouin-Wigner coupled-cluster method: Study of the singlet oxygen , 2002 .
[48] R. Bartlett,et al. The description of N2 and F2 potential energy surfaces using multireference coupled cluster theory , 1987 .
[49] A. Bunge,et al. Electronic Wavefunctions for Atoms. III. Partition of Degenerate Spaces and Ground State of C , 1970 .
[50] J. Gauss,et al. Towards a spin-adapted coupled-cluster theory for high-spin open-shell states. , 2006, The Journal of chemical physics.
[51] Uttam Sinha Mahapatra,et al. State-Specific Multi-Reference Coupled Cluster Formulations: Two Paradigms , 1998 .
[52] Francesco A Evangelista,et al. Analytic gradients for the state-specific multireference coupled cluster singles and doubles model. , 2009, The Journal of chemical physics.
[53] John F. Stanton,et al. The ACES II program system , 1992 .
[54] Rodney J. Bartlett,et al. Approximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysis , 1995 .
[55] John F. Stanton,et al. Many‐body methods for excited state potential energy surfaces. I. General theory of energy gradients for the equation‐of‐motion coupled‐cluster method , 1993 .
[56] P. Szalay,et al. Multireference averaged quadratic coupled-cluster (MR-AQCC) method based on the functional of the total energy , 2008 .
[57] Thomas Müller,et al. Large-scale parallel uncontracted multireference-averaged quadratic coupled cluster: the ground state of the chromium dimer revisited. , 2009, The journal of physical chemistry. A.
[58] Ernest R. Davidson,et al. Modern Electronic Structure Theory , 1997, J. Comput. Chem..
[59] J. Pittner,et al. Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method. , 2007, The Journal of chemical physics.
[60] R. Bartlett,et al. Coupled-cluster theory in quantum chemistry , 2007 .
[61] Francesco A. Evangelista,et al. Insights into the orbital invariance problem in state-specific multireference coupled cluster theory. , 2010, The Journal of chemical physics.
[62] Jiří Čížek,et al. On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules , 2007 .
[63] P. Szalay,et al. Analytic energy derivatives for coupled‐cluster methods describing excited states: General formulas and comparison of computational costs , 1995 .
[64] J. Gauss,et al. Spin-restricted open-shell coupled-cluster theory for excited states , 2000 .
[65] J. Noga,et al. The fourth order diagrammatic MB‐RSPT calculations of the correlation energy of ten electron systems , 1980 .
[66] 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 .
[67] P. Kollman,et al. Encyclopedia of computational chemistry , 1998 .
[68] Trygve Helgaker,et al. Mo/ller–Plesset energy derivatives , 1988 .
[69] Ivan Hubač,et al. Multireference Brillouin-Wigner Coupled-Cluster Theory. Single-root approach. , 1998 .
[70] R. Bartlett,et al. Analytic energy gradients for the two-determinant coupled cluster method with application to singlet excited states of butadiene and ozone , 1994 .
[71] Josef Paldus,et al. Coupled Cluster Theory , 1992 .
[72] J. Paldus,et al. Valence universal exponential ansatz and the cluster structure of multireference configuration interaction wave function , 1989 .
[73] Uttam Sinha Mahapatra,et al. A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications , 1999 .