Coupled-cluster theory based upon the fragment molecular-orbital method.
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[1] Kazuo Kitaura,et al. Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method. , 2004, The Journal of chemical physics.
[2] Stoll,et al. Correlation energy of diamond. , 1992, Physical review. B, Condensed matter.
[3] Beate Paulus,et al. Ab initio coupled-cluster calculations for the fcc and hcp structures of rare-gas solids , 2000 .
[4] K. Kitaura,et al. Multilayer formulation of the fragment molecular orbital method (FMO). , 2005, The journal of physical chemistry. A.
[5] M. Dolg,et al. An incremental approach for correlation contributions to the structural and cohesive properties of polymers. Coupled-cluster study of trans-polyacetylene , 1997 .
[6] Karol Kowalski,et al. Extensive generalization of renormalized coupled-cluster methods. , 2005, The Journal of chemical physics.
[7] Mark S. Gordon,et al. Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions , 1997 .
[8] Stephen R. Langhoff,et al. Quantum mechanical electronic structure calculations with chemical accuracy , 1995 .
[9] Mark S. Gordon,et al. General atomic and molecular electronic structure system , 1993, J. Comput. Chem..
[10] Fumitoshi Sato,et al. Distributed parallel processing by using the object-oriented technology in ProteinDF program for all-electron calculations on proteins , 2001 .
[11] Kazuo Kitaura,et al. The importance of three-body terms in the fragment molecular orbital method. , 2004, The Journal of chemical physics.
[12] 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 .
[13] Mark S. Gordon,et al. A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO) , 2004, J. Comput. Chem..
[14] U. Birkenheuer,et al. Quantum chemical ab initio calculations of correlation effects in complex polymers: poly(para-phenylene). , 2004, The Journal of chemical physics.
[15] R. Bartlett,et al. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .
[16] K. Kitaura,et al. Fragment molecular orbital method: an approximate computational method for large molecules , 1999 .
[17] Noriyuki Kurita,et al. Fragment molecular orbital method with density functional theory and DIIS convergence acceleration , 2003 .
[18] M. Head‐Gordon,et al. A fifth-order perturbation comparison of electron correlation theories , 1989 .
[19] Michael A Collins,et al. Approximate ab initio energies by systematic molecular fragmentation. , 2005, The Journal of chemical physics.
[20] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[21] Hans-Joachim Werner,et al. Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD) , 2001 .
[22] Jing Ma,et al. Linear scaling local correlation approach for solving the coupled cluster equations of large systems , 2002, J. Comput. Chem..
[23] Yuto Komeiji,et al. Fragment molecular orbital method: analytical energy gradients , 2001 .
[24] Basis set convergence in extended systems: infinite hydrogen fluoride and hydrogen chloride chains , 2004, cond-mat/0408243.
[25] Kazuo Kitaura,et al. On the accuracy of the 3-body fragment molecular orbital method (FMO) applied to density functional theory , 2004 .
[26] Gustavo E. Scuseria,et al. Achieving Chemical Accuracy with Coupled-Cluster Theory , 1995 .
[27] Yuji Mochizuki,et al. Configuration interaction singles method with multilayer fragment molecular orbital scheme , 2005 .
[28] Kazuo Kitaura,et al. Multiconfiguration self-consistent-field theory based upon the fragment molecular orbital method. , 2005, The Journal of chemical physics.
[29] Peter Pulay,et al. Localizability of dynamic electron correlation , 1983 .
[30] B. Paulus,et al. Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)2− (n= 5–12) and B4H4 , 2001 .
[31] Yuji Mochizuki,et al. Large scale MP2 calculations with fragment molecular orbital scheme , 2004 .
[32] Beate Paulus,et al. Ab initio incremental correlation treatment with non-orthogonal localized orbitals , 2003 .
[33] R. Bartlett,et al. Fock space multireference coupled cluster method with full inclusion of connected triples for excitation energies. , 2004, The Journal of chemical physics.
[34] Rodney J Bartlett,et al. A natural linear scaling coupled-cluster method. , 2004, The Journal of chemical physics.