Efficient singular‐value decomposition of the coupled‐cluster triple excitation amplitudes
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DOI: 10.1002/jcc.25788
Abstract: We demonstrate a novel technique to obtain singular‐value decomposition (SVD) of the coupled‐cluster triple excitations amplitudes, tijkabc . The presented method is based on the Golub‐Kahan bidiagonalization strategy and does not require tijkabc to be… read more here.
Keywords: value decomposition; cluster triple; singular value; coupled cluster ... See more keywords
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO‐CCSD) theory
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26726
Abstract: A nearly linear scaling implementation of coupled‐cluster with singles and doubles excitations (CCSD) can be achieved by means of the domain‐based local pair natural orbital (DLPNO) method. The combination of DLPNO‐CCSD with implicit solvation methods… read more here.
Keywords: solvation; dlpno ccsd; chemistry; coupled cluster ... See more keywords
Performance of different density functionals for the calculation of vibrational frequencies with vibrational coupled cluster method in bosonic representation
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2177-9
Abstract: AbstractAn accurate description of anharmonic vibrational frequencies of polyatomic molecules is a challenging task. It requires an ab initio method to solve the vibrational Schrödinger equation along with extensive electronic structure calculations to generate the… read more here.
Keywords: method; coupled cluster; cluster method; vibrational frequencies ... See more keywords
Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M–NO (M = Cu, Ag, Au)
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02597-w
Abstract: Ab initio near-equilibrium potential energy and dipole moment surfaces for the bent CuNO, AgNO, and AuNO molecules have been calculated under the Feller–Peterson–Dixon (FPD) composite framework at the coupled cluster level of theory including complete… read more here.
Keywords: coupled cluster; spectroscopic properties; cluster; cluster spectroscopic ... See more keywords
Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles method
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02657-1
Abstract: The performance of the recently developed multi-reference extension of ring coupled cluster doubles is investigated for dispersion energy calculations, applied to the generalized valence bond wave function. The leading-order contribution to the dispersion energy is… read more here.
Keywords: calculation dispersion; coupled cluster; dispersion; ring coupled ... See more keywords
Towards core-excitation spectra in attosecond spectroscopy: A coupled-cluster study of ClF
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.05.017
Abstract: Abstract The increasing availability of short timescale spectroscopy techniques allows for more accurate probing of nuclear and electronic dynamics. This work studies the underlying potential energy curves for the core-ionized and core-excited states of ClF.… read more here.
Keywords: towards core; core excitation; spectroscopy; coupled cluster ... See more keywords
Fractional-occupation-number based divide-and-conquer coupled-cluster theory
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.09.056
Abstract: Abstract We have extended the divide-and-conquer (DC) coupled-cluster with singles and doubles (CCSD) to a fractional occupation number (FON) formalism, denoted as FON-DC-CCSD, using the thermal Wick theorem. The motivation is to address the inconsistency… read more here.
Keywords: divide conquer; occupation; fractional occupation; coupled cluster ... See more keywords
Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137825
Abstract: Abstract The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the… read more here.
Keywords: fock space; space coupled; relativistic fock; matrix ... See more keywords
Pushing 3c-4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms.
Sign Up to like & getrecommendations! Published in 2019 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.9b02458
Abstract: To better understand why hypervalent F, O, N, C, and B compounds are rarely stable, we carried out a systematic study of 28 systems, including anionic, cationic, and neutral molecules, held together by covalent, hypervalent,… read more here.
Keywords: limit coupled; pushing bonds; study; coupled cluster ... See more keywords
Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.0c00590
Abstract: We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower-level coupled cluster model. To treat large systems,… read more here.
Keywords: multilevel; coupled cluster; multilevel cc2; cc2 ccsd ... See more keywords
Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Study, and Formulation of an Extended Version.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01210
Abstract: An efficient implementation of the quadratic unitary coupled-cluster singles and doubles (qUCCSD) scheme for calculations of electronic ground and excited states using an unrestricted molecular spin-orbital formulation and an efficient tensor contraction library is reported.… read more here.
Keywords: efficient implementation; unitary coupled; coupled cluster; scheme ... See more keywords