Topic
Coupled cluster
About: Coupled cluster is a research topic. Over the lifetime, 6280 publications have been published within this topic receiving 301055 citations.
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TL;DR: The ph-AFQMC method has tremendous potential, exhibiting unprecedented consistency and accuracy compared to other approximate quantum chemical approaches, and is found to give robust agreement with experiment superior to that of all other methods.
Abstract: The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling tec...
72 citations
TL;DR: In this paper, the Brueckner coupled-cluster method was used to obtain an antisymmetric stretch frequency of 1322 cm −1, in good agreement with the earlier calculations using the CASSCF/CASSI method.
72 citations
TL;DR: The use of the band-Lanczos algorithm is proposed to evaluate efficiently the resolvent type ADC expressions and the performance of the method is tested in computations of static and dynamic polarizabilities of several small molecules at the second-order (ADC(2)) level of the theory.
72 citations
TL;DR: The aim of the paper is to assess the performance of the state-specific equation of motion coupled cluster method and test numerically the importance of orbital optimization, three-body terms in transformed Hamiltonian, and the choice of cluster equations.
Abstract: The state-specific equation of motion coupled cluster method is applied to three systems of diradical character: automerization of cyclobutadiene, singlet-triplet gaps of trimethylmethylene, and Bergman reaction. The aim of the paper is to assess the performance of the method and test numerically the importance of orbital optimization, three-body terms in transformed Hamiltonian, and the choice of cluster equations.
72 citations
TL;DR: In this paper, the authors compared the accuracy of the fixed-node diffusion quantum Monte Carlo (FN-DQMC) method with the coupled cluster method CCSD(T), and found that the FN was more accurate than the CCSd(T)/cc-pVDZ method.
Abstract: The accuracy of the fixed-node diffusion quantum Monte Carlo (FN-DQMC) method is compared to the coupled cluster method CCSD(T). For a test set of 20 small molecules and 17 reactions the electronic contribution to the reaction enthalpy is calculated with the FN-DQMC method using the nodes of a Slater determinant calculated at the HF/cc-pVTZ level. By comparison with reference reaction enthalpies the FN-DQMC method is shown to be more accurate than the CCSD(T)/cc-pVDZ method and almost as accurate as CCSD(T)/cc-pVTZ. The deviation from the reference data is comparable to the CCSD(T)/cc-pVTZ deviation, but, with only two exceptions, of opposite sign.
72 citations