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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 119, 2021 - Issue 21-22: Special Issue of Molecular Physics in Honour of John Stanton
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John Stanton Special Issue: Theory Meets Experiment

Edge counts for the auxiliary pair graph within the graphical unitary group approach

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Article: e1950858 | Received 30 May 2021, Accepted 23 Jun 2021, Published online: 28 Jul 2021

References

  • I. Shavitt, Mol. Phys. 94 (1), 3–17 (1998). doi:10.1080/002689798168303.
  • V.G. Chilkuri and F. Neese, J. Comput. Chem. 42 (14), 982–1005 (2021). doi:10.1002/jcc.v42.14.
  • V.G. Chilkuri and F. Neese, J. Chem. Theory Comput. 17 (5), 2868–2885 (2021). doi:10.1021/acs.jctc.1c00081.
  • F.E. Harris, H.J. Monkhorst and D.L. Freeman, Algebraic and Diagrammatic Methods in Many-Fermion Theory (Oxford University Press, New York, 1992).
  • I. Shavitt, Int. J. Quantum Chem. 12 (S11), 131–148 (1977). doi:10.1002/qua.560120819.
  • I. Shavitt, Int. J. Quantum Chem. 14 (S12), 5–32 (1978). doi:10.1002/qua.560140803.
  • H. Lischka, R. Shepard, F.B. Brown and I. Shavitt, Int. J. Quantum Chem. 20 (S15), 91–100 (1981). doi:10.1002/qua.560200810.
  • I. Shavitt, in The Unitary Group for the Evaluation of Electronic Energy Matrix Elements, edited by J. Hinze, Lecture Notes in Chemistry (Springer-Verlag, New York, 1981), Vol. 22, pp. 51–99.
  • I. Shavitt, in Mathematical Frontiers in Computational Chemical Physics, edited by D.G. Truhlar, The IMA Volumes in Mathematics and Its Application (Springer-Verlag, New York, 1988), Vol. 15, pp. 300–349.
  • R. Pauncz, Spin Eigenfunctions: Construction and Use (Springer Science+Business Media, New York, 1979).
  • J. Paldus, J. Chem. Phys. 61, 5321 (1974). doi:10.1063/1.1681883.
  • J. Paldus and M.J. Boyle, Phys. Scripta 21, 295–311 (1980). doi:10.1088/0031-8949/21/3-4/012.
  • J. Paldus, in The Unitary Group for the Evaluation of Electronic Energy Matrix Elements, edited by J. Hinze, Lecture Notes in Chemistry (Springer-Verlag, New York, 1981), Vol. 22, pp. 1–50.
  • J. Paldus, in Mathematical Frontiers in Computational Chemical Physics, edited by D. G. Truhlar, The IMA Volumes in Mathematics and Its Application (Springer-Verlag, New York, 1988), Vol. 15, pp. 262–299.
  • S.R. Brozell, Scott Brozell's Shavitt graphs, 2007. <https://www.asc.ohio-state.edu/brozell.1/drt/index.html> (accessed Sep. 30, 2019).
  • R. Shepard, S.R. Brozell and G. Gidofalvi, J. Comput. Chem. 41, 129–135 (2020). doi:10.1002/jcc.26080.
  • S. Yabushita, Z. Zhang and R.M. Pitzer, J. Phys. Chem. A 103, 5791–5800 (1999). doi:10.1021/jp9901242.
  • S.R. Brozell, R. Shepard and Z. Zhang, Int. J. Quantum Chem. 107 (15), 3191–3202 (2007). doi:10.1002/qua.21496.
  • S.R. Brozell and R. Shepard, J. Phys. Chem. A 113 (45), 12741–12747 (2009). doi:10.1021/jp9059032.
  • R. Shepard and J. Simons, Int. J. Quantum Chem. 18 (S14), 211–228 (1980). doi:10.1002/qua.560180825.
  • R. Shepard, in Ab Initio Methods in Quantum Chemistry – Part II, edited by K.P. Lawley, Advances in Chemical Physics (John Wiley & Sons, Inc., New York, 1987), Vol. LXIX, pp. 63–200.
  • P.Å. Malmqvist, A. Rendell and B.O. Roos, J. Phys. Chem. 94 (14), 5477–5482 (1990). doi:10.1021/j100377a011.
  • R. Shepard, in Relativistic and Electron Correlation Effects in Molecules and Solids, edited by G.L. Malli, NATO Advanced Science Institutes (Plenum Press, New York, 1994), Vol. 318, pp. 161–177.
  • M.W. Schmidt and M.S. Gordon, Annu. Rev. Phys. Chem. 49 (1), 233–266 (1998). doi:10.1146/annurev.physchem.49.1.233.
  • R. Shepard and S.R. Brozell, Mol. Phys. 117 (17), 2374–2390 (2019). doi:10.1080/00268976.2019.1635275.
  • I. Shavitt, in Methods of Electronic Structure Theory, edited by H.F. Schaefer III, Modern Theoretical Chemistry (Plenum Press, New York, 1977), Vol. 3, Chap. 6, pp. 189–275.
  • B.R. Brooks and H.F. Schaefer III, J. Chem. Phys. 70 (11), 5092–5106 (1979). doi:10.1063/1.437351.
  • B.R. Brooks, W.D. Laidig, P. Saxe, N.C. Handy and H.F. Schaefer III, Phys. Scripta 21 (3–4), 312–322 (1980). doi:10.1088/0031-8949/21/3-4/013.
  • P.E.M. Siegbahn, J. Chem. Phys. 70, 5391–5397 (1979). doi:10.1063/1.437473.
  • P.E.M. Siegbahn, J. Chem. Phys. 72, 1647–1656 (1980). doi:10.1063/1.439365.
  • R. Shepard, I. Shavitt, R.M. Pitzer, D.C. Comeau, M. Pepper, H. Lischka, P.G. Szalay, R. Ahlrichs, F.B. Brown and J.G. Zhao, Int. J. Quantum Chem. 22 (S22), 149–165 (1988). doi:10.1002/qua.560340819.
  • R. Shepard, in Relativistic and Electron Correlation Effects in Molecules and Solids, edited by G.L. Malli, NATO Advanced Science Institutes (Plenum Press, New York, 1994), Vol. 318, pp. 447–460.
  • H. Lischka, R. Shepard, R.M. Pitzer, I. Shavitt, M. Dallos, T. Müller, P.G. Szalay, M. Seth, G.S. Kedziora, S. Yabushita and Z. Zhang, Phys. Chem. Chem. Phys. 3 (5), 664–673 (2001). doi:10.1039/b008063m.
  • H. Lischka, T. Müller, P.G. Szalay, I. Shavitt, R.M. Pitzer and R. Shepard, Wiley Interdiscip. Rev. Comput. Mol. Sci. 1, 191–199 (2011). doi:10.1002/wcms.25.
  • H. Lischka, R. Shepard, T. Müller, P.G. Szalay, R.M. Pitzer, A.J.A. Aquino, M.M. Araújo Do Nascimento, M. Barbatti, L.T. Belcher, J.P. Blaudeau, I. Borges, S.R. Brozell, E.A. Carter, A. Das, G. Gidofalvi, L. González, W.L. Hase, G. Kedziora, M. Kertesz, F. Kossoski, F.B.C. Machado, S. Matsika, S.A. Do Monte, D. Nachtigallová, R. Nieman, M. Oppel, C.A. Parish, F. Plasser, R.F.K. Spada, E.A. Stahlberg, E. Ventura, D.R. Yarkony and Z. Zhang, J. Chem. Phys. 152 (13), 134110 (2020). doi:10.1063/1.5144267.
  • I.F. Galván, M. Vacher, A. Alavi, C. Angeli, F. Aquilante, J. Autschbach, J.J. Bao, S.I. Bokarev, N.A. Bogdanov, R.K. Carlson, L.F. Chibotaru, J. Creutzberg, N. Dattani, M.G. Delcey, S.S. Dong, A. Dreuw, L. Freitag, L.M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C.E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovacevic, E. Kallman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J.P. Malhado, P.Å. Malmqvist, P. Marquetand, S.A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q.M. Phung, K. Pierloot, F. Plasser, M. Reiher, A.M. Sand, I. Schapiro, P. Sharma, C.J. Stein, L.K. Sørensen, D.G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T.A. Wesołowski, P.O. Widmark, S. Wouters, A. Zech, J.P. Zobel and R. Lindh, J. Chem. Theory Comput. 15 (11), 5925–5964 (2019). doi:10.1021/acs.jctc.9b00532.
  • F. Aquilante, J. Autschbach, A. Baiardi, S. Battaglia, V.A. Borin, L.F. Chibotaru, I. Conti, L.D. Vico, M. Delcey, I.F. Galván, N. Ferré, L. Freitag, M. Garavelli, X. Gong, S. Knecht, E.D. Larsson, R. Lindh, M. Lundberg, P.Å. Malmqvist, A. Nenov, J. Norell, M. Odelius, M. Olivucci, T.B. Pedersen, L. Pedraza-González, Q.M. Phung, K. Pierloot, M. Reiher, I. Schapiro, J. Segarra-Martí, F. Segatta, L. Seijo, S. Sen, D.C. Sergentu, C.J. Stein, L. Ungur, M. Vacher, A. Valentini and V. Veryazov, J. Chem. Phys. 152 (21), 214117 (2020). doi:10.1063/5.0004835.
  • Y. Wang, Z. Wen, Z. Zhang and Q. Du, J. Comput. Chem. 13 (2), 187–198 (1992). doi:10.1002/jcc.540130211.
  • Z. Gan, K. Su, Y. Wang and Z. Wen, Sc. China Ser. B-Chem. 42 (1), 43–52 (1999). doi:10.1007/BF02883036.
  • B. Suo, Y. Lei, H. Han and Y. Wang, Mol. Phys. 116 (7–8), 1051–1064 (2018). doi:10.1080/00268976.2018.1441464.
  • Y. Zhang, B. Suo, Z. Wang, N. Zhang, Z. Li, Y. Lei, W. Zou, J. Gao, D. Peng, Z. Pu, Y. Xiao, Q. Sun, F. Wang, Y. Ma, X. Wang, Y. Guo and W. Liu, J. Chem. Phys. 152 (6), 064113 (2020). doi:10.1063/1.5143173.
  • W. Dobrautz, S.D. Smart and A. Alavi, J. Chem. Phys. 151, 094104 (2019). doi:10.1063/1.5108908.
  • K. Guther, R.J. Anderson, N.S. Blunt, N.A. Bogdanov, D. Cleland, N. Dattani, W. Dobrautz, K. Ghanem, P. Jeszenszki, N. Liebermann, G.L. Manni, A. Lozovoi, H. Luo, D. Ma, F. Merz, C. Overy, M. Rampp, P.K. Samanta, L.R. Schwarz, J.J. Shepherd, S.D. Smart, E. Vitale, O. Weser, G.H. Booth and A. Alavi, J. Chem. Phys. 153 (3), 034107 (2020). doi:10.1063/5.0005754.
  • R. Shepard, J. Phys. Chem. A 109, 11629–11641 (2005). doi:10.1021/jp0543431.
  • R. Shepard, J. Phys. Chem. A 110, 8880–8892 (2006). doi:10.1021/jp060336g.
  • R. Shepard and M. Minkoff, Int. J. Quantum Chem. 106, 3190–3207 (2006). doi:10.1002/qua.21140.
  • R. Shepard, M. Minkoff and S.R. Brozell, Int. J. Quantum Chem. 107 (15), 3203–3218 (2007). doi:10.1002/qua.21503.
  • R. Shepard, G. Gidofalvi and P.D. Hovland, Int. J. Quantum Chem. 110, 2938–2948 (2010). doi:10.1002/qua.22867.
  • R. Shepard, G. Gidofalvi and S.R. Brozell, J. Chem. Phys. 141, 064105 (2014). doi:10.1063/1.4890734.
  • R. Shepard, G. Gidofalvi and S.R. Brozell, J. Chem. Phys. 141, 064106 (2014). doi:10.1063/1.4890735.
  • R. Shepard, S.R. Brozell, J. Larson, P. Hovland and S. Leyffer, Mol. Phys. e1861351 (2020). doi:10.1080/00268976.2020.1861351.
  • Ohio Supercomputer Center, Ohio Supercomputer Center, 1987. <http://osc.edu/ark:/19495/f5s1ph73>.

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