Symmetry-adapted cluster-configuration

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... 

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... 

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... 

Refs. [44, 46, 49, 51], the second- and third-order approximate coupled cluster (CC2 and CC3) calculations of Ref. [50], the equation of motion coupled cluster with single, double and perturbative triple excitations calculations of Ref. [45], the symmetry adapted cluster configuration interaction calculations of Ref. [48] and the time-dependent density functional theory calculations using the B3LYP functional of Ref. [39]. 

Symmetry adapted cluster configuration interaction method (SACCl), 38, 54 Symmetry adapted cluster method (SAC), 10... 

Configuration interaction singles (CISs) complete active-space self-consistent field (CASSCF) and its second-order perturbation counterpart (CASPT2) symmetry-adapted cluster configuration interaction (SAC-CI) double coupled cluster (CC2). 

T. Momose, H. Nakatsuji, and T. Shida, J. Chem. Phys., 91, 6205 (1988). Calculation of Hyperfine Splitting Constants with Slater-Type Cusp Bases by the Symmetry-Adapted Cluster-Configuration Interaction Method. 

CB-MC = configurational bias Monte Carlo DME = dimethyl ether. IMOMM = integrated MO/MM SAC-Cl = symmetry-adapted cluster configuration interaction UNI-FAC = universal quasichemical functional group activity coefficients. 

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