Symmetry adapted cluster-configuration interaction

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. 

Another category of approaches that avoids the symmetry breaking problem of the orbitals for the target state is based on using a related, well-behaved HF reference instead. Examples of such techniques include quasi-restricted Hartree-Fock coupled-cluster (QRHF CC) (11,19), symmetry adapted cluster configuration interaction (SAC-CI) (22,23), coupled-cluster linear response theory (CCLRT) (24-26) or equivalently equation-of-motion coupled-cluster (EOM-CC) (27-32), Fock space multi-reference coupled-cluster (FSMRCC) (33-37), and similarity transformed equation-of-motion coupled-cluster (STEOM-CC) (38-40). In the case of NO3 and N03, the restricted Hartree-Fock (RHF) orbitals of the closed-shell N03 anion system can be used as the reference. The anion orbitals are stable with respect to symmetry perturbations, and the system does not suffer from the artifactual symmetry breaking of the neutral and cation. 

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