Symmetry adapted cluster

NakatsujI H and Nakal H 1990 Theoretical study on molecular and dissociative chemisorptions of an O2 molecule on an Ag surface dipped adcluster model combined with symmetry-adapted cluster-configuration interaction method Chem. Phys. Lett. 174 283-6... 

There is a variation on the coupled cluster method known as the symmetry adapted cluster (SAC) method. This is also a size consistent method. For excited states, a Cl out of this space, called a SAC-CI, is done. This improves the accuracy of electronic excited-state energies. 

SAC (symmetry-adapted cluster) a variation on the coupled cluster ah initio method... 

Nakatsuji H, Hirao K (1978) Cluster expansion of the wavefunction. symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory. J Chem Phys 68 2053... 

Quadratic Configuration Interaction with Singles and Doubles Quadratic Configuration Interaction with Singles, Doubles, and Noniterative Approximation of Triples Symmetry Adapted Cluster-Configuration Interaction Split-Valence basis set plus Polarisation functions Zero-Order Regular Approximation Zero-Point Energy... 

SAC-CI Symmetry-adapted-cluster configuration-interaction TDDFT Time-dependent density-functional theory TDHF Time-dependent Hartree-Fock... 

The plan of this chapter is as follows. The next section briefly reviews the CC formalism for the ground state. This is necessary since the LR-CC and EOM-CC approaches start from the CC ground state description. It also introduces some notation that will be used in later sections. Next, the basics of the exact EOM-CC approach are derived, showing how an eigensystem is arrived at. After some aspects of characterizing an electronic transition, EOM-/LR-CC methods that have been developed and implemented are surveyed. The next section presents a numerical assessment of some of the main methods. Finally, a few illustrative applications are summarized. Some aspects of EOM-CC methods are discussed in Chapter 2. The symmetry-adapted cluster configuration interaction (SAC-CI) method can be related to EOM-CC methods. The SAC-CI method and several impressive applications thereof are described in Chapter 4. 

Nakatsuji H, Hasegawa J, Hada M (1996) Excited and ionized states of free base porphin studied by the symmetry adapted cluster-configuration interaction (SAC-CI) method. J Chem Phys 104 2321-2329. 

EXPLORING PHOTOBIOLOGY AND BIOSPECTROSCOPY WITH THE SAC-CI (SYMMETRY-ADAPTED CLUSTER-CONFIGURATION INTERACTION) METHOD... 

Noniterative Approximation of Triples SAC-CI Symmetry Adapted Cluster-Configuration Interaction... 

H. Nakatsuji and K. Hirao, J. Chem. Phys., 68, 2053 (1978). Cluster Expansion of the Wavefunction. Symmetry-Adapted-Cluster Expansion, Its Variational Determination, and Extension of Open-Shell Orbital Theory. 

H. Nakatsuji, Chem. Phys. Lett., 67,329 (1979). Cluster Expansion of the the Wavefunction. Electron Correlations in Ground and Excited States by SAC (Symmetry-Adapted-Cluster) and SAC Cl Theories. 

Configuration Interaction Density Functional Theory Equation of Motion CCSD Multiconfiguration-SCF Moller Plesset 2nd Order Multireference Cl Multistate CASPT2 Restricted Active Space SCF Restricted Hartree Fock Symmetry Adapted Cluster-CI Self Consistent Field Singlestate CASPT2... 

Nakatani N, Hasegawa J, Nakatsuji H. Red light in chemiluminescence and yellow-green light in bioluminescence Color-tuning mechanism of firefly, Photinus pyralis, studied by the symmetry-adapted cluster-configuration interaction method. J Am Chem Soc 2007 129 8756-65. 

Symmetry adapted cluster configuration interaction Shrink assist film for enhanced resolution Small angle neutron scattering... 

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