Equation of motion CCSD

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... 

Equation-of-motion CCSD calculation of dynamic polarizabilities and of NMR spin-spin coupling constants. 

Equation-of-motion CCSD calculations of excitation energies. 

Caricato M et al (2009) Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-Fock. J Chem Phys 131 12... 

The algebraic equations and efficient computational sequences were derived by smith and reported by us [33] for CCSD-, CCSDT-, and CCSDTQ-R12, their excited-state analogues via the equation-of-motion (EOM) formalisms (EOM-CC-R12 up to EOM-CCSDTQ-R12), and the so-called A equations for the analytical gradients and response properties, again up to A-CCSDTQ-R12. The full CCSD-, CCSDT-, and CCSDTQ-R12 methods [34,35] were implemented by smith into efficient computer codes that took advantage of spin, spatial, and index-permutation symmetries. 

In two recent publications we have tried to characterize the excited state properties of 1 and 3 in order to facilitate their detection by LIF-spectroscopy. Our main tool in this effort has been equation of motion coupled cluster theory (EOM-CC). The EOM-CCSD method, which is equivalent to linear response CCSD, has been shown to provide an accurate description of both valence and excited states even in systems where electron correlation effects play an important role [39]. Computed transition energies for excitations that are of mainly single substitution character are generally accurate to within 0.1 eV. We have found the EOM-CCSD method to perform particularly well in combination with the doubly-augmented cc-pVDZ (d-aug-cc-pVDZ) basis set. This basis seems to provide equally balanced descriptions of ground and excited states,... 

The partitioned equation-of-motion second-order many-body perturbation theory [P-EOM-MBPT(2)] [67] is an approximation to equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) [17], which will be fully described in Section 2.4. The EOM-CCSD method diagonalizes the coupled-cluster effective Hamiltonian H = [HeTl+T2) in the singles and doubles space, i.e.,... 

Recently, it has been shown that equation-of-motion coupled cluster theory provides a unique perspective on the CCSD(T)... 

Ejt = l,463cm ) are considered to be benchmark results for the determination of the JT parameters. They also identitied three dominant normal modes necessary to explain their results. These were recently confirmed by Stanton et al. using Equation-of-motion ionization potential coupled-cluster (EOMIP-CCSD) calculations [45]. Thus, this system is a good test case for both our multideterminental DFT approach in studies of the JT effect and for our model of the analysis of the multimode JT effect. 

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