Representation of the virtual space in extended systems – a correlation energy convergence study

References

• A.E. Reed, R.B. Weinstock and F. Weinhold, J. Chem. Phys. 83, 735–746 (1985). doi: 10.1063/1.449486
   Web of Science ®Google Scholar
• A.E. Reed, L.A. Curtiss and F. Weinhold, Chem. Rev. 88, 899–926 (1988). doi: 10.1021/cr00088a005
   Web of Science ®Google Scholar
• G. Knizia, J. Chem. Theory Comput. 9, 4834–4843 (2013). doi: 10.1021/ct400687b
   PubMed Web of Science ®Google Scholar
• I.M. Høyvik and P. Jørgensen, Chem. Rev. 116, 3306–3327 (2016). doi: 10.1021/acs.chemrev.5b00492
   PubMed Web of Science ®Google Scholar
• M. Ziólkowski, B. Jansik, P. Jørgensen and J. Olsen, J. Chem. Phys. 131, 124112 (2009). doi: 10.1063/1.3230604
   PubMed Web of Science ®Google Scholar
• J.M. Herbert, J. Chem. Phys. 151, 170901 (2019). doi: 10.1063/1.5126216
   PubMedGoogle Scholar
• D. Usvyat, L. Maschio and M. Schütz, WIREs: Comp. Mol. Sci. 8, e1357 (2018).
   Google Scholar
• P. Pulay, Chem. Phys. Lett. 100, 151–154 (1983). doi: 10.1016/0009-2614(83)80703-9
   Web of Science ®Google Scholar
• M. Schütz, G. Hetzer and H.J. Werner, J. Chem. Phys. 111, 5691–5705 (1999). doi: 10.1063/1.479957
   Web of Science ®Google Scholar
• F. Neese, A. Hansen and D.G. Liakos, J. Chem. Phys. 131, 064103 (2009). doi: 10.1063/1.3173827
   PubMed Web of Science ®Google Scholar
• J.M. Foster and S.F. Boys, Rev. Mod. Phys. 32, 300–302 (1960). doi: 10.1103/RevModPhys.32.300
   Web of Science ®Google Scholar
• S.F. Boys, Rev. Mod. Phys. 32, 296–299 (1960). doi: 10.1103/RevModPhys.32.296
   Web of Science ®Google Scholar
• J. Pipek and P.G. Mezey, J. Chem. Phys. 90, 4916 (1989). doi: 10.1063/1.456588
   Web of Science ®Google Scholar
• C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 35, 457 (1963). doi: 10.1103/RevModPhys.35.457
   Web of Science ®Google Scholar
• C. Edmiston and K. Ruedenberg, J. Chem. Phys. 43, S97 (1965). doi: 10.1063/1.1701520
   Web of Science ®Google Scholar
• I.M. Høyvik, B. Jansik and P. Jørgensen, J. Chem. Phys. 137, 224114 (2012). doi: 10.1063/1.4769866
   PubMed Web of Science ®Google Scholar
• J. Yang, G.K.L. Chan, F.R. Manby, M. Schütz and H.J. Werner, J. Chem. Phys. 136, 144105 (2012).
   PubMed Web of Science ®Google Scholar
• R. Ahlrichs and W. Kutzelnigg, J. Chem. Phys. 48, 1819–1832 (1968). doi: 10.1063/1.1668917
   Web of Science ®Google Scholar
• S. Liu, J.M. Pérez-Jordá and W. Yang, J. Chem. Phys. 112, 1634–1644 (2000). doi: 10.1063/1.480730
   Web of Science ®Google Scholar
• B. Paulus, K. Rościszewski, H. Stoll and U. Birkenheuer, Phys. Chem. Chem. Phys. 5, 5523–5529 (2003). doi: 10.1039/B308870G
   Web of Science ®Google Scholar
• D. Usvyat and M. Schütz, Theor. Chem. Acc. 114, 276–282 (2005). doi: 10.1007/s00214-005-0685-5
   Web of Science ®Google Scholar
• B. Jansík, S. Høst, K. Kristensen and P. Jørgensen, J. Chem. Phys. 134, 194104 (2011). doi: 10.1063/1.3590361
   PubMed Web of Science ®Google Scholar
• I.M. Høyvik, K. Kristensen, B. Jansik and P. Jørgensen, J. Chem. Phys. 136, 014105 (2012). doi: 10.1063/1.3667266
   PubMed Web of Science ®Google Scholar
• I.M. Høyvik, K. Kristensen, T. Kjærgaard and P. Jørgensen, Theor. Chem. Acc. 133, 1–10 (2014). doi: 10.1007/s00214-013-1417-x
   Web of Science ®Google Scholar
• C. Krause and H.J. Werner, Phys. Chem. Chem. Phys. 14, 7591–7604 (2012). doi: 10.1039/c2cp40231a
   PubMed Web of Science ®Google Scholar
• H.J. Werner, C. Köppl, Q. Ma and M. Schwilk, in Fragmentation: Toward Accurate Calculations on Complex Molecular Systems, edited by Mark S. Gordon (John Wiley & Sons, Ltd, Chichester, UK, 2017), Chap. 1, pp. 1–79.
   Google Scholar
• Q. Ma and H.J. Werner, WIREs: Comp. Mol. Sci. 8, e1371 (2018).
   Google Scholar
• T. Helgaker, P. Jørgensen and J. Olsen, Molecular Electronic-Structure Theory (John Wiley and Sons, Ltd, Chichester, 2000).
   Google Scholar
• Z. Rolik, L. Szegedy, I. Ladjánszki, B. Ladóczki and M. Kállay, J. Chem. Phys. 139, 094105 (2013). doi: 10.1063/1.4819401
   PubMed Web of Science ®Google Scholar
• P. Pinski, C. Riplinger, E.F. Valeev and F. Neese, J. Chem. Phys. 143, 034108 (2015). doi: 10.1063/1.4926879
   PubMed Web of Science ®Google Scholar
• J.J. Eriksen, P. Baudin, P. Ettenhuber, K. Kristensen, T. Kjærgaard and P. Jørgensen, J. Chem. Theory Comput. 11, 2984–2993 (2015). doi: 10.1021/acs.jctc.5b00086
   PubMed Web of Science ®Google Scholar
• C. Riplinger, P. Pinski, U. Becker, E.F. Valeev and F. Neese, J. Chem. Phys. 144, 024109 (2016). doi: 10.1063/1.4939030
   PubMed Web of Science ®Google Scholar
• H.J. Werner, G. Knizia, C. Krause, M. Schwilk and M. Dornbach, J. Chem. Theory Comput. 11, 484–507 (2015). doi: 10.1021/ct500725e
   PubMed Web of Science ®Google Scholar
• G. Hetzer, P. Pulay and H.J. Werner, Chem. Phys. Lett. 290, 143–149 (1998). doi: 10.1016/S0009-2614(98)00491-6
   Web of Science ®Google Scholar
• H.J. Werner, J. Chem. Phys. 145, 201101 (2016). doi: 10.1063/1.4968595
   PubMedGoogle Scholar
• S.F. Boys, Rev. Mod. Phys. 32, 296 (1960). doi: 10.1103/RevModPhys.32.296
   Web of Science ®Google Scholar
• J.M. Foster and S.F. Boys, Rev. Mod. Phys. 32, 300 (1960). doi: 10.1103/RevModPhys.32.300
   Web of Science ®Google Scholar
• N. Marzari, A.A. Mostofi, J.R. Yates, I. Souza and D. Vanderbilt, Rev. Mod. Phys. 84, 1419–1475 (2012). doi: 10.1103/RevModPhys.84.1419
   Web of Science ®Google Scholar
• J. Yang, Y. Kurashige, F.R. Manby and G.K.L. Chan, J. Chem. Phys. 134, 044123 (2011).
   PubMed Web of Science ®Google Scholar
• C.M. Zicovich-Wilson, R. Dovesi and V.R. Saunders, J. Chem. Phys. 115, 9708–9719 (2001). doi: 10.1063/1.1415745
   Web of Science ®Google Scholar
• R. Dovesi, A. Erba, R. Orlando, C.M. Zicovich-Wilson, B. Civalleri, L. Maschio, M. Rérat, S. Casassa, J. Baima, S. Salustro and B. Kirtman, WIREs: Comp. Mol. Sci. 8, e1360 (2018).
   Google Scholar
• R. Dovesi, C. Ermondi, E. Ferrero, C. Pisani and C. Roetti, Phys. Rev. B 29, 3591–3600 (1984). doi: 10.1103/PhysRevB.29.3591
   Web of Science ®Google Scholar
• C. Gatti, V.R. Saunders and C. Roetti, J. Chem. Phys. 101, 10686–10696 (1994). doi: 10.1063/1.467882
   Web of Science ®Google Scholar
• M. Catti, A. Pavese, R. Dovesi and V.R. Saunders, Phys. Rev. B 47, 9189–9198 (1993). doi: 10.1103/PhysRevB.47.9189
   PubMed Web of Science ®Google Scholar
• M.F. Peintinger, D.V. Oliveira and T. Bredow, J. Comput. Chem. 34, 451–459 (2013). doi: 10.1002/jcc.23153
   PubMed Web of Science ®Google Scholar
• B. Civalleri, A.M. Ferrari, M. Llunell, R. Orlando, M. Mérawa and P. Ugliengo, Chem. Mat. 15, 3996–4004 (2003). doi: 10.1021/cm0342804
   Web of Science ®Google Scholar
• R.W.G. Wyckoff, Crystal Structures, Vol. 1, 2nd ed. (Interscience Publishers, New York, 1963).
   Google Scholar
• E. Staritzky and D. Walker, J. Annal. Chem. 28, 1055 (1956).
   Google Scholar
• W.J. Dulmage and W.N. Lipscomb, Acta Cryst. 4, 330 (1951). doi: 10.1107/S0365110X51001070
   Google Scholar
• C. Pisani, M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, C. Zicovich-Wilson and M. Schütz, J. Chem. Phys. 122, 094113 (2005). doi: 10.1063/1.1857479
   PubMed Web of Science ®Google Scholar
• L. Maschio, D. Usvyat, F. Manby, S. Casassa, C. Pisani and M. Schütz, Phys. Rev. B 76, 075101 (2007). doi: 10.1103/PhysRevB.76.075101
   Google Scholar
• C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz and D. Usvyat, J. Comput. Chem. 29, 2113–2124 (2008). doi: 10.1002/jcc.20975
   PubMed Web of Science ®Google Scholar
• C. Pisani, M. Schütz, S. Casassa, D. Usvyat, L. Maschio, M. Lorenz, A. Erba, M. Schutz, S. Casassa, D. Usvyat, L. Maschio, M. Lorenz and A. Erba, Phys. Chem. Chem. Phys. 14, 7615–7628 (2012). doi: 10.1039/c2cp23927b
   PubMed Web of Science ®Google Scholar
• D. Usvyat, L. Maschio and M. Schütz, J. Chem. Phys. 143, 102805 (2015).
   PubMedGoogle Scholar
• Crystal manual http://www.crystal.unito.it/documentation.php 2019 (Accessed: 2019-12-03).
   Google Scholar
• S.T. Tokdar and R.E. Kass, WIREs Comp. Stat. 2, 54–60 (2010). doi: 10.1002/wics.56
   Google Scholar