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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 116, 2018 - Issue 11: 17th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC2017)
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ESCMQC2017

Improving the distinguishable cluster results: spin-component scaling

Daniel KatsInstitut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, GermanyCorrespondence[email protected] [email protected]
ORCID Iconhttp://orcid.org/0000-0002-7274-0601View further author information
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Pages 1435-1442 | Received 06 Nov 2017, Accepted 04 Dec 2017, Published online: 22 Dec 2017

Citations (15)

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Read on this site (2)

Ilias Magoulas, Jun Shen & Piotr Piecuch. (2022) Addressing strong correlation by approximate coupled-pair methods with active-space and full treatments of three-body clusters. Molecular Physics 120:19-20.
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Varun Rishi, Ajith Perera & Rodney J. Bartlett. (2019) Behind the success of modified coupled-cluster methods: addition by subtraction. Molecular Physics 117:17, pages 2201-2216.
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Articles from other publishers (13)

Verena A. Neufeld & Timothy C. Berkelbach. (2023) Highly Accurate Electronic Structure of Metallic Solids from Coupled-Cluster Theory with Nonperturbative Triple Excitations. Physical Review Letters 131:18.
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Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos, Ali Alavi & Daniel Kats. (2023) xTC: An efficient treatment of three-body interactions in transcorrelated methods. The Journal of Chemical Physics 159:1.
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Eugenio Vitale, Giovanni Li Manni, Ali Alavi & Daniel Kats. (2022) FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems. Journal of Chemical Theory and Computation 18:6, pages 3427-3437.
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Thomas Mullan, Lorenzo Maschio, Peter Saalfrank & Denis Usvyat. (2022) Reaction barriers on non-conducting surfaces beyond periodic local MP2: Diffusion of hydrogen on α -Al2O3(0001) as a test case . The Journal of Chemical Physics 156:7.
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Thomas Schraivogel, Aron J. Cohen, Ali Alavi & Daniel Kats. (2021) Transcorrelated coupled cluster methods. The Journal of Chemical Physics 155:19.
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Antoine Marie, Fábris Kossoski & Pierre-François Loos. (2021) Variational coupled cluster for ground and excited states. The Journal of Chemical Physics 155:10.
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Thomas Schraivogel & Daniel Kats. (2021) Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states. The Journal of Chemical Physics 155:6, pages 064101.
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Maximilian Mörchen, Leon Freitag & Markus Reiher. (2020) Tailored coupled cluster theory in varying correlation regimes. The Journal of Chemical Physics 153:24.
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Eugenio Vitale, Ali Alavi & Daniel Kats. (2020) FCIQMC-Tailored Distinguishable Cluster Approach. Journal of Chemical Theory and Computation 16:9, pages 5621-5634.
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Hans-Joachim Werner, Peter J. Knowles, Frederick R. Manby, Joshua A. Black, Klaus Doll, Andreas Heßelmann, Daniel Kats, Andreas Köhn, Tatiana Korona, David A. Kreplin, Qianli Ma, Thomas F. MillerIIIIII, Alexander Mitrushchenkov, Kirk A. Peterson, Iakov Polyak, Guntram Rauhut & Marat Sibaev. (2020) The Molpro quantum chemistry package. The Journal of Chemical Physics 152:14.
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Tatiana Woller, Ambar Banerjee, Nitai Sylvetsky, Golokesh Santra, Xavier Deraet, Frank De Proft, Jan M. L. Martin & Mercedes Alonso. (2020) Performance of Electronic Structure Methods for the Description of Hückel–Möbius Interconversions in Extended π-Systems. The Journal of Physical Chemistry A 124:12, pages 2380-2397.
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Daniel Kats & Andreas Köhn. (2019) On the distinguishable cluster approximation for triple excitations. The Journal of Chemical Physics 150:15.
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Daniel Kats & David P. Tew. (2018) Orbital-Optimized Distinguishable Cluster Theory with Explicit Correlation. Journal of Chemical Theory and Computation 15:1, pages 13-17.
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