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Embedding Methods in Quantum Chemistry

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Frontiers of Quantum Chemistry

Abstract

An overview over different embedding schemes for electronic-structure calculations is given, with the main focus on methods used for molecular systems. The in-principle exact subsystem DFT formalism is used as a reference point to classify the different approaches according to their components of the exact embedding potential. Special attention is paid to recently proposed ideas from the field of density-based embedding and density matrix reconstruction approaches.

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Notes

  1. 1.

    This holds especially if the environmental density is obtained from model considerations instead of separate fragment calculations.

  2. 2.

    It is also possible to describe a system on equal footing by treating all constituents as effective fragment potentials.

  3. 3.

    It should be noted that later methods based on the MFCC approach often employ an additional embedding potential, thus allowing for smaller capping groups (see, e.g., Refs. [117, 118]).

References

  1. M.S. Gordon, L.V. Slipchenko, Chem. Rev. 115, 5605–5606 (2015)

    Article  CAS  Google Scholar 

  2. A.V. Akimov, O.V. Prezhdo, Chem. Rev. 115, 5797–5890 (2015)

    Article  CAS  Google Scholar 

  3. K. Raghavachari, A. Saha, Chem. Rev. 115, 5643–5677 (2015)

    Article  CAS  Google Scholar 

  4. M.A. Collins, R.P.A. Bettens, Chem. Rev. 115, 5607–5642 (2015)

    Article  CAS  Google Scholar 

  5. L.W. Chung, W.M.C. Sameera, R. Ramozzi, A.J. Page, M. Hatanaka, G.P. Petrova, T.V. Harris, X. Li, Z. Ke, F. Liu, H.-B. Li, L. Ding, K. Morokuma, Chem. Rev. 115, 5678–5796 (2015)

    Article  CAS  Google Scholar 

  6. T.A. Wesołowski, S. Shedge, X. Zhou, Chem. Rev. 115, 5891–5928 (2015)

    Article  CAS  Google Scholar 

  7. E. Brunk, U. Rothlisberger, Chem. Rev. 115, 6217–6263 (2015)

    Article  CAS  Google Scholar 

  8. P. Huang, E.A. Carter, Annu. Rev. Phys. Chem. 59, 261–290 (2008)

    Article  CAS  Google Scholar 

  9. A.S.P. Gomes, C.R. Jacob, Annu. Rep. Prog. Chem. C 108, 222–277 (2012)

    Article  CAS  Google Scholar 

  10. C.R. Jacob, J. Neugebauer, WIREs Comput. Mol. Sci. 4, 325–362 (2014)

    Article  CAS  Google Scholar 

  11. Q. Sun, G.K.-L. Chan, Acc. Chem. Res. (2016) (in press)

    Google Scholar 

  12. W. Li, S. Li, Y. Jiang, J. Phys. Chem. A 111, 2193–2199 (2007)

    Article  CAS  Google Scholar 

  13. M.S. Gordon, D.G. Fedorov, S.R. Pruitt, L.V. Slipchenko, Chem. Rev. 112, 632–672 (2012)

    Article  CAS  Google Scholar 

  14. A.M. Gao, D.W. Zhang, J.Z. Zhang, Y. Zhang, Chem. Phys. Lett. 394, 293–297 (2004)

    Article  CAS  Google Scholar 

  15. E. Suárez, N. Díaz, D. Suárez, J. Chem. Theory Comput. 5, 1667–1679 (2009)

    Article  CAS  Google Scholar 

  16. N.J. Mayhall, K. Raghavachari, J. Chem. Theory Comput. 8, 2669–2675 (2012)

    Article  CAS  Google Scholar 

  17. R.M. Richard, J.M. Herbert, J. Chem. Phys. 137, 064113 (2012)

    Article  CAS  Google Scholar 

  18. G. Senatore, K.R. Subbaswamy, Phys. Rev. B 34, 5754–5757 (1986)

    Article  CAS  Google Scholar 

  19. P. Cortona, Phys. Rev. B 44, 8454–8458 (1991)

    Article  CAS  Google Scholar 

  20. T.A. Wesołowski, J. Weber, Chem. Phys. Lett. 248, 71–76 (1996)

    Article  Google Scholar 

  21. T.A. Wesołowski, A. Warshel, J. Phys. Chem. 97, 8050–8053 (1993)

    Article  Google Scholar 

  22. B. Jeziorski, R. Moszynski, K. Szalewicz, Chem. Rev. 94, 1887–1930 (1994)

    Article  CAS  Google Scholar 

  23. P. Elliott, M.H. Cohen, A. Wasserman, K. Burke, J. Chem. Theory Comput. 5, 827–833 (2009)

    Article  CAS  Google Scholar 

  24. P. Elliott, K. Burke, M.H. Cohen, A. Wasserman, Phys. Rev. A 82, 024501 (2010)

    Article  CAS  Google Scholar 

  25. C. Huang, M. Pavone, E.A. Carter, J. Chem. Phys. 134, 154110 (2011)

    Article  CAS  Google Scholar 

  26. M.L. Connolly, Science 221, 709–713 (1983)

    Article  CAS  Google Scholar 

  27. M.L. Connolly, J. Appl. Crystallogr. 16, 548–558 (1983)

    Article  CAS  Google Scholar 

  28. J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 105, 2999–3094 (2005)

    Article  CAS  Google Scholar 

  29. S. Miertuš, E. Scrocco, J. Tomasi, Chem. Phys. 55, 117–129 (1981)

    Article  Google Scholar 

  30. B. Mennucci, E. Cancès, J. Tomasi, J. Phys. Chem. B 101, 10506–10517 (1997)

    Article  CAS  Google Scholar 

  31. V. Barone, M. Cossi, J. Phys. Chem. A 102, 1995–2001 (1998)

    Article  CAS  Google Scholar 

  32. B. Mennucci, WIREs Comput. Mol. Sci. 2, 386–404 (2012)

    Article  CAS  Google Scholar 

  33. A. Klamt, G. Schüürmann, J. Chem. Soc., Perkin Trans. 2, 799–805 (1993)

    Article  Google Scholar 

  34. E.V. Stefanovich, T.N. Truong, Chem. Phys. Lett. 244, 65–74 (1995)

    Article  CAS  Google Scholar 

  35. A. Klamt, J. Phys. Chem. 99, 2224–2235 (1995)

    Article  CAS  Google Scholar 

  36. A. Klamt, WIREs Comput. Mol. Sci. 1, 699–709 (2011)

    Article  CAS  Google Scholar 

  37. S.-T. Lin, S.I. Sandler, Ind. Eng. Chem. Res. 41, 899–913 (2002)

    Article  CAS  Google Scholar 

  38. A. Klamt, J. Phys. Chem. 100, 3349–3353 (1996)

    Article  CAS  Google Scholar 

  39. S. Sinnecker, A. Rajendran, A. Klamt, M. Diedenhofen, F. Neese, J. Phys. Chem. A 110, 2235–2245 (2006)

    Article  CAS  Google Scholar 

  40. T. Sachsenhauser, S. Rehfeldt, A. Klamt, F. Eckert, H. Klein, Fluid Phase Equilibr. 382, 89–99 (2014)

    Article  CAS  Google Scholar 

  41. A. Klamt, J. Phys. Chem. A 120, 2049–2056 (2016)

    Article  CAS  Google Scholar 

  42. E. Cancès, Y. Maday, B. Stamm, J. Chem. Phys. 139, 054111 (2013)

    Article  CAS  Google Scholar 

  43. F. Lipparini, B. Stamm, E. Cancès, Y. Maday, B. Mennucci, J. Chem. Theory Comput. 9, 3637–3648 (2013)

    Article  CAS  Google Scholar 

  44. F. Lipparini, L. Lagardère, G. Scalmani, B. Stamm, E. Cancès, Y. Maday, J.-P. Piquemal, M.J. Frisch, B. Mennucci, J. Phys. Chem. Lett. 5, 953–958 (2014)

    Article  CAS  Google Scholar 

  45. F. Lipparini, G. Scalmani, L. Lagardère, B. Stamm, E. Cancès, Y. Maday, J.-P. Piquemal, M.J. Frisch, B. Mennucci, J. Chem. Phys. 141, 184108 (2014)

    Article  CAS  Google Scholar 

  46. A. Goez, J. Neugebauer, J. Chem. Theory Comput. 11, 5277–5290 (2015)

    Article  CAS  Google Scholar 

  47. D.M. Chipman, J. Chem. Phys. 106, 10194–10206 (1997)

    Article  CAS  Google Scholar 

  48. C.-G. Zhan, J. Bentley, D.M. Chipman, J. Chem. Phys. 108, 177–192 (1998)

    Article  CAS  Google Scholar 

  49. D.M. Chipman, J. Chem. Phys. 112, 5558–5565 (2000)

    Article  CAS  Google Scholar 

  50. E. Cancès, B. Mennucci, J. Chem. Phys. 114, 4744–4745 (2001)

    Article  CAS  Google Scholar 

  51. C.J. Cramer, D.G. Truhlar, J. Am. Chem. Soc. 113, 8552–8554 (1991)

    Article  CAS  Google Scholar 

  52. C.J. Cramer, D.G. Truhlar, Acc. Chem. Res. 41, 760–768 (2008)

    Article  CAS  Google Scholar 

  53. A.V. Marenich, C.J. Cramer, D.G. Truhlar, J. Chem. Theory Comput. 9, 609–620 (2013)

    Article  CAS  Google Scholar 

  54. A.V. Marenich, C.J. Cramer, D.G. Truhlar, J. Phys. Chem. B 113, 6378–6396 (2009)

    Article  CAS  Google Scholar 

  55. A.V. Marenich, R.M. Olson, C.P. Kelly, C.J. Cramer, D.G. Truhlar, J. Chem. Theory Comput. 3, 2011–2033 (2007)

    Article  CAS  Google Scholar 

  56. A. Warshel, M. Karplus, J. Am. Chem. Soc. 94, 5612–5625 (1972)

    Article  CAS  Google Scholar 

  57. A. Warshel, M. Levitt, J. Mol. Biol. 103, 227–249 (1976)

    Article  CAS  Google Scholar 

  58. H.M. Senn, W. Thiel, Angew. Chem. Int. Edit. 48, 1198–1229 (2009)

    Article  CAS  Google Scholar 

  59. T. Steinbrecher, M. Elstner, QM and QM/MM Simulations of Proteins, in Biomolecular Simulations: Methods and Protocols, ed. by L. Monticelli, E. Salonen (Humana Press, Totowa, NJ, 2013)

    Google Scholar 

  60. M.G. Quesne, T. Borowski, S.P. deVisser, Chem. Eur. J. 22, 2562–2581 (2016)

    Google Scholar 

  61. F. Maseras, K. Morokuma, J. Comput. Chem. 16, 1170–1179 (1995)

    Article  CAS  Google Scholar 

  62. M. Svensson, S. Humbel, R.D.J. Froese, T. Matsubara, S. Sieber, K. Morokuma, J. Phys. Chem. 100, 19357–19363 (1996)

    Article  CAS  Google Scholar 

  63. M. Svensson, S. Humbel, K. Morokuma, J. Chem. Phys. 105, 3654–3661 (1996)

    Article  CAS  Google Scholar 

  64. D. Bakowies, W. Thiel, J. Phys. Chem. 100, 10580–10594 (1996)

    Article  CAS  Google Scholar 

  65. T. Vreven, K.S. Byun, I. Komromi, S. Dapprich, J.A. Montgomery, K. Morokuma, M.J. Frisch, J. Chem. Theory Comput. 2, 815–826 (2006)

    Article  CAS  Google Scholar 

  66. S. Humbel, S. Sieber, K. Morokuma, J. Chem. Phys. 105, 1959–1967 (1996)

    Article  CAS  Google Scholar 

  67. P. Tao, J.F. Fisher, Q. Shi, T. Vreven, S. Mobashery, H.B. Schlegel, Biochemistry 48, 9839–9847 (2009)

    Article  CAS  Google Scholar 

  68. S. Caprasecca, S. Jurinovich, L. Viani, C. Curutchet, B. Mennucci, J. Chem. Theory Comput. 10, 1588–1598 (2014)

    Article  CAS  Google Scholar 

  69. S. Dapprich, I. Komromi, K. Byun, K. Morokuma, M.J. Frisch, J. Mol. Struct. Theochem 461–462, 1–21 (1999)

    Article  Google Scholar 

  70. T. Vreven, B. Mennucci, C.O. da Silva, K. Morokuma, J. Tomasi, J. Chem. Phys. 115, 62–72 (2001)

    Article  CAS  Google Scholar 

  71. T. Kerdcharoen, K. Morokuma, Chem. Phys. Lett. 355, 257–262 (2002)

    Article  CAS  Google Scholar 

  72. B.W. Hopkins, G.S. Tschumper, J. Comput. Chem. 24, 1563–1568 (2003)

    Article  CAS  Google Scholar 

  73. L.W. Chung, H. Hirao, X. Li, K. Morokuma, WIREs Comput. Mol. Sci. 2, 327–350 (2012)

    Article  CAS  Google Scholar 

  74. M. Swart, F.M. Bickelhaupt, J. Comput. Chem. 29, 724–734 (2008)

    Article  CAS  Google Scholar 

  75. V. Luzhkov, A. Warshel, J. Am. Chem. Soc. 113, 4491–4499 (1991)

    Article  CAS  Google Scholar 

  76. V. Luzhkov, A. Warshel, J. Comput. Chem. 13, 199–213 (1992)

    Article  CAS  Google Scholar 

  77. M.A. Thompson, G.K. Schenter, J. Phys. Chem. 99, 6374–6386 (1995)

    Article  CAS  Google Scholar 

  78. M.A. Thompson, J. Phys. Chem. 100, 14492–14507 (1996)

    Article  CAS  Google Scholar 

  79. C. Curutchet, A. Muñoz-Losa, S. Monti, J. Kongsted, G.D. Scholes, B. Mennucci, J. Chem. Theory Comput. 5, 1838–1848 (2009)

    Article  CAS  Google Scholar 

  80. S. Caprasecca, C. Curutchet, B. Mennucci, J. Chem. Theory Comput. 8, 4462–4473 (2012)

    Article  CAS  Google Scholar 

  81. Q. Zeng, W. Liang, J. Chem. Phys. 143, 134104 (2015)

    Article  CAS  Google Scholar 

  82. J.H. Jensen, P.N. Day, M.S. Gordon, H. Basch, D. Cohen, D.R. Garmer, M. Kraus, W.J. Stevens, Effective fragment method for modeling intermolecular hydrogen-bonding effects on quantum mechanical calculations, in Modeling the Hydrogen Bond, ed. by D.A. Smith (American Chemical Society, Washington, DC, 1994), Chapter 10, pp. 139–151

    Google Scholar 

  83. P.N. Day, J.H. Jensen, M.S. Gordon, S.P. Webb, W.J. Stevens, M. Krauss, D. Garmer, H. Basch, D. Cohen, J. Chem. Phys. 105, 1968–1986 (1996)

    Article  CAS  Google Scholar 

  84. M.S. Gordon, M.A. Freitag, P. Bandyopadhyay, J.H. Jensen, V. Kairys, W.J. Stevens, J. Phys. Chem. A 105, 293–307 (2001)

    Article  CAS  Google Scholar 

  85. L.V. Slipchenko, M.S. Gordon, J. Comput. Chem. 28, 276–291 (2007)

    Article  CAS  Google Scholar 

  86. M.A. Freitag, M.S. Gordon, J.H. Jensen, W.J. Stevens, J. Chem. Phys. 112, 7300–7306 (2000)

    Article  CAS  Google Scholar 

  87. L.V. Slipchenko, M.S. Gordon, Mol. Phys. 107, 999–1016 (2009)

    Article  CAS  Google Scholar 

  88. I. Adamovic, M.S. Gordon, Mol. Phys. 103, 379–387 (2005)

    Article  CAS  Google Scholar 

  89. J.H. Jensen, J. Chem. Phys. 114, 8775–8783 (2001)

    Article  CAS  Google Scholar 

  90. H. Li, M.S. Gordon, J.H. Jensen, J. Chem. Phys. 124, 214108 (2006)

    Article  CAS  Google Scholar 

  91. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14, 1347–1363 (1993)

    Article  CAS  Google Scholar 

  92. M.S. Gordon, M.W. Schmidt, Advances in electronic structure theory: GAMESS a decade later, in Theory and Applications of Computational Chemistry, ed. by C.E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria (Elsevier, Amsterdam, 2005)

    Google Scholar 

  93. H. Li, H.M. Netzloff, M.S. Gordon, J. Chem. Phys. 125, 194103 (2006)

    Article  CAS  Google Scholar 

  94. H. Li, M.S. Gordon, Theor. Chem. Acc. 115, 385–390 (2006)

    Article  CAS  Google Scholar 

  95. P. Arora, L.V. Slipchenko, S.P. Webb, A. DeFusco, M.S. Gordon, J. Phys. Chem. A 114, 6742–6750 (2010)

    Article  CAS  Google Scholar 

  96. C.H. Choi, S. Re, M. Feig, Y. Sugita, Chem. Phys. Lett. 539–540, 218–221 (2012)

    Article  CAS  Google Scholar 

  97. D.D. Kemp, J.M. Rintelman, M.S. Gordon, J.H. Jensen, Theor. Chem. Acc. 125, 481–491 (2010)

    Article  CAS  Google Scholar 

  98. Q.A. Smith, K. Ruedenberg, M.S. Gordon, L.V. Slipchenko, J. Chem. Phys. 136, 244107 (2012)

    Article  CAS  Google Scholar 

  99. M.S. Gordon, Q.A. Smith, P. Xu, L.V. Slipchenko, Annu. Rev. Phys. Chem. 64, 553–578 (2013)

    Article  CAS  Google Scholar 

  100. V. Kairys, J.H. Jensen, J. Phys. Chem. A 104, 6656–6665 (2000)

    Article  CAS  Google Scholar 

  101. P.K. Gurunathan, A. Acharya, D. Ghosh, D. Kosenkov, I. Kaliman, Y. Shao, A.I. Krylov, L.V. Slipchenko, J. Phys. Chem. B 120, 6562–6574 (2016)

    Article  CAS  Google Scholar 

  102. C. Steinmann, D.G. Fedorov, J.H. Jensen, J. Phys. Chem. A 114, 8705–8712 (2010)

    Article  CAS  Google Scholar 

  103. S.R. Pruitt, C. Steinmann, J.H. Jensen, M.S. Gordon, J. Chem. Theory Comput. 9, 2235–2249 (2013)

    Article  CAS  Google Scholar 

  104. J.M. Olsen, K. Aidas, J. Kongsted, J. Chem. Theory Comput. 6, 3721–3734 (2010)

    Article  CAS  Google Scholar 

  105. L. Gagliardi, R. Lindh, G. Karlström, J. Chem. Phys. 121, 4494–4500 (2004)

    Article  CAS  Google Scholar 

  106. J.M.H. Olsen, J. Kongsted, Molecular properties through polarizable embedding, in Advances in Quantum Chemistry, ed. by J.R. Sabin, E. Brändas, vol. 61 (Academic Press, New York, 2011)

    Google Scholar 

  107. K. Sneskov, T. Schwabe, J. Kongsted, O. Christiansen, J. Chem. Phys. 134, 104108 (2011)

    Article  CAS  Google Scholar 

  108. T. Schwabe, K. Sneskov, J.M.H. Olsen, J. Kongsted, O. Christiansen, C. Hättig, J. Chem. Theory Comput. 8, 3274–3283 (2012)

    Article  CAS  Google Scholar 

  109. E.D. Hedegård, N.H. List, H.J.A. Jensen, J. Kongsted, J. Chem. Phys. 139, 044101 (2013)

    Article  CAS  Google Scholar 

  110. E.D. Hedegård, M. Reiher, J. Chem. Theory Comput. 12, 4242–4253 (2016)

    Article  CAS  Google Scholar 

  111. N.H. List, M.T.P. Beerepoot, J.M.H. Olsen, B. Gao, K. Ruud, H.J.A. Jensen, J. Kongsted, J. Chem. Phys. 142, 034119 (2015)

    Article  CAS  Google Scholar 

  112. N.H. List, J.M.H. Olsen, J. Kongsted, Phys. Chem. Chem. Phys. 18, 20234–20250 (2016)

    Article  CAS  Google Scholar 

  113. J.M.H. Olsen, C. Steinmann, K. Ruud, J. Kongsted, J. Phys. Chem. A 119, 5344–5355 (2015)

    Article  CAS  Google Scholar 

  114. D.W. Zhang, J.Z.H. Zhang, J. Chem. Phys. 119, 3599–3605 (2003)

    Article  CAS  Google Scholar 

  115. X. He, J.Z.H. Zhang, J. Chem. Phys. 122, 031103 (2005)

    Article  CAS  Google Scholar 

  116. X. Chen, Y. Zhang, J.Z.H. Zhang, J. Chem. Phys. 122, 184105 (2005)

    Article  CAS  Google Scholar 

  117. C.R. Jacob, L. Visscher, J. Chem. Phys. 128, 155102 (2008)

    Article  CAS  Google Scholar 

  118. P. Söderhjelm, U. Ryde, J. Phys. Chem. A 113, 617–627 (2009)

    Article  CAS  Google Scholar 

  119. X.H. Chen, D.W. Zhang, J.Z.H. Zhang, J. Chem. Phys. 120, 839–844 (2004)

    Article  CAS  Google Scholar 

  120. S. Li, W. Li, T. Fang, J. Am. Chem. Soc. 127, 7215–7226 (2005)

    Article  CAS  Google Scholar 

  121. X.H. Chen, J.Z.H. Zhang, J. Chem. Phys. 125, 044903 (2006)

    Article  CAS  Google Scholar 

  122. N. Jiang, J. Ma, Y. Jiang, J. Chem. Phys. 124, 114112 (2006)

    Article  CAS  Google Scholar 

  123. X. He, J.Z.H. Zhang, J. Chem. Phys. 124, 184703 (2006)

    Article  CAS  Google Scholar 

  124. X. Wang, J. Liu, J.Z.H. Zhang, X. He, J. Phys. Chem. A 117, 7149–7161 (2013)

    Article  CAS  Google Scholar 

  125. Y. Mei, C. Ji, J.Z.H. Zhang, J. Chem. Phys. 125, 094906 (2006)

    Article  CAS  Google Scholar 

  126. X. Jia, X. Wang, J. Liu, J.Z.H. Zhang, Y. Mei, X. He, J. Chem. Phys. 139, 214104 (2013)

    Article  CAS  Google Scholar 

  127. J. Liu, J.Z.H. Zhang, X. He, Phys. Chem. Chem. Phys. 18, 1864–1875 (2016)

    Article  CAS  Google Scholar 

  128. J. Liu, T. Zhu, X. Wang, X. He, J.Z.H. Zhang, J. Chem. Theory Comput. 11, 5897–5905 (2015)

    Article  CAS  Google Scholar 

  129. C. Ji, Y. Mei, J.Z.H. Zhang, Biophys. J. 95, 1080–1088 (2008)

    Article  CAS  Google Scholar 

  130. W. Hua, T. Fang, W. Li, J.-G. Yu, S. Li, J. Phys. Chem. A 112, 10864–10872 (2008)

    Article  CAS  Google Scholar 

  131. S. Hua, W. Hua, S. Li, J. Phys. Chem. A 114, 8126–8134 (2010)

    Article  CAS  Google Scholar 

  132. S. Hua, W. Li, S. Li, ChemPhysChem 14, 108–115 (2013)

    Article  CAS  Google Scholar 

  133. H. Li, W. Li, S. Li, J. Ma, J. Phys. Chem. B 112, 7061–7070 (2008)

    Article  CAS  Google Scholar 

  134. T. Fang, W. Li, F. Gu, S. Li, J. Chem. Theory Comput. 11, 91–98 (2015)

    Article  CAS  Google Scholar 

  135. S. Li, W. Li, J. Ma, Acc. Chem. Res. 47, 2712–2720 (2014)

    Article  CAS  Google Scholar 

  136. K. Kitaura, E. Ikeo, T. Asada, T. Nakano, M. Uebayasi, Chem. Phys. Lett. 313, 701–706 (1999)

    Article  CAS  Google Scholar 

  137. K. Kitaura, T. Sawai, T. Asada, T. Nakano, M. Uebayasi, Chem. Phys. Lett. 312, 319–324 (1999)

    Article  CAS  Google Scholar 

  138. T. Nakano, T. Kaminuma, T. Sato, Y. Akiyama, M. Uebayasi, K. Kitaura, Chem. Phys. Lett. 318, 614–618 (2000)

    Article  CAS  Google Scholar 

  139. D.G. Fedorov, J.H. Jensen, R.C. Deka, K. Kitaura, J. Phys. Chem. A 112, 11808–11816 (2008)

    Article  CAS  Google Scholar 

  140. D.G. Fedorov, T. Ishida, K. Kitaura, J. Phys. Chem. A 109, 2638–2646 (2005)

    Article  CAS  Google Scholar 

  141. D.G. Fedorov, K. Kitaura (eds.), The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems (CRC Press, Boca Raton, FL, 2009)

    Google Scholar 

  142. D.G. Fedorov, K. Kitaura, J. Chem. Phys. 120, 6832–6840 (2004)

    Article  CAS  Google Scholar 

  143. T. Nakano, Y. Mochizuki, K. Yamashita, C. Watanabe, K. Fukuzawa, K. Segawa, Y. Okiyama, T. Tsukamoto, S. Tanaka, Chem. Phys. Lett. 523, 128–133 (2012)

    Article  CAS  Google Scholar 

  144. T. Nakano, T. Kaminuma, T. Sato, K. Fukuzawa, Y. Akiyama, M. Uebayasi, K. Kitaura, Chem. Phys. Lett. 351, 475–480 (2002)

    Article  CAS  Google Scholar 

  145. D.G. Fedorov, L.V. Slipchenko, K. Kitaura, J. Phys. Chem. A 114, 8742–8753 (2010)

    Article  CAS  Google Scholar 

  146. D.G. Fedorov, K. Kitaura, Chem. Phys. Lett. 433, 182–187 (2006)

    Article  CAS  Google Scholar 

  147. D.G. Fedorov, K. Kitaura, J. Chem. Phys. 131, 171106 (2009)

    Article  CAS  Google Scholar 

  148. Y. Inadomi, T. Nakano, K. Kitaura, U. Nagashima, Chem. Phys. Lett. 364, 139–143 (2002)

    Article  CAS  Google Scholar 

  149. S. Sugiki, N. Kurita, Y. Sengoku, H. Sekino, Chem. Phys. Lett. 382, 611–617 (2003)

    Article  CAS  Google Scholar 

  150. D.G. Fedorov, K. Kitaura, J. Chem. Phys. 121, 2483–2490 (2004)

    Article  CAS  Google Scholar 

  151. D.G. Fedorov, K. Kitaura, J. Chem. Phys. 123, 134103 (2005)

    Article  CAS  Google Scholar 

  152. D.G. Fedorov, K. Kitaura, J. Chem. Phys. 122, 054108 (2005)

    Article  CAS  Google Scholar 

  153. Y. Nishimoto, D.G. Fedorov, S. Irle, J. Chem. Theory Comput. 10, 4801–4812 (2014)

    Article  CAS  Google Scholar 

  154. Y. Nishimoto, D.G. Fedorov, S. Irle, Chem. Phys. Lett. 636, 90–96 (2015)

    Article  CAS  Google Scholar 

  155. K. Kitaura, S.-I. Sugiki, T. Nakano, Y. Komeiji, M. Uebayasi, Chem. Phys. Lett. 336, 163–170 (2001)

    Article  CAS  Google Scholar 

  156. T. Nagata, K. Brorsen, D.G. Fedorov, K. Kitaura, M.S. Gordon, J. Chem. Phys. 134, 124115 (2011)

    Article  CAS  Google Scholar 

  157. D.G. Fedorov, T. Ishida, M. Uebayasi, K. Kitaura, J. Phys. Chem. A 111, 2722–2732 (2007)

    Article  CAS  Google Scholar 

  158. Y. Komeiji, T. Nakano, K. Fukuzawa, Y. Ueno, Y. Inadomi, T. Nemoto, M. Uebayasi, D.G. Fedorov, K. Kitaura, Chem. Phys. Lett. 372, 342–347 (2003)

    Article  CAS  Google Scholar 

  159. Y. Komeiji, Y. Mochizuki, T. Nakano, D.G. Fedorov, J. Mol. Struct. Theochem 898, 2–7 (2009)

    Article  CAS  Google Scholar 

  160. D.G. Fedorov, K. Kitaura, H. Li, J.H. Jensen, M.S. Gordon, J. Comput. Chem. 27, 976–985 (2006)

    Article  CAS  Google Scholar 

  161. T. Fujita, T. Nakano, S. Tanaka, Chem. Phys. Lett. 506, 112–116 (2011)

    Article  CAS  Google Scholar 

  162. Y. Mochizuki, S. Koikegami, S. Amari, K. Segawa, K. Kitaura, T. Nakano, Chem. Phys. Lett. 406, 283–288 (2005)

    Article  CAS  Google Scholar 

  163. M. Chiba, D.G. Fedorov, K. Kitaura, Chem. Phys. Lett. 444, 346–350 (2007)

    Article  CAS  Google Scholar 

  164. D.G. Fedorov, K. Kitaura, J. Phys. Chem. A 111, 6904–6914 (2007)

    Article  CAS  Google Scholar 

  165. D.G. Fedorov, T. Nagata, K. Kitaura, Phys. Chem. Chem. Phys. 14, 7562–7577 (2012)

    Article  CAS  Google Scholar 

  166. T. Nagata, D.G. Fedorov, K. Kitaura, M.S. Gordon, J. Chem. Phys. 131, 024101 (2009)

    Article  CAS  Google Scholar 

  167. S. Hirata, M. Valiev, M. Dupuis, S.S. Xantheas, S. Sugiki, H. Sekino, Mol. Phys. 103, 2255–2265 (2005)

    Article  CAS  Google Scholar 

  168. M. Kamiya, S. Hirata, M. Valiev, J. Chem. Phys. 128, 074103 (2008)

    Article  CAS  Google Scholar 

  169. E.E. Dahlke, D.G. Truhlar, J. Chem. Theory Comput. 3, 46–53 (2007)

    Article  CAS  Google Scholar 

  170. G.J.O. Beran, J. Chem. Phys. 130, 164115 (2009)

    Article  CAS  Google Scholar 

  171. S.R. Gadre, R.N. Shirsat, A.C. Limaye, J. Phys. Chem. 98, 9165–9169 (1994)

    Article  CAS  Google Scholar 

  172. K. Babu, S.R. Gadre, J. Comput. Chem. 24, 484–495 (2003)

    Article  CAS  Google Scholar 

  173. V. Ganesh, R.K. Dongare, P. Balanarayan, S.R. Gadre, J. Chem. Phys. 125, 104109 (2006)

    Article  CAS  Google Scholar 

  174. N. Sahu, S.R. Gadre, Acc. Chem. Res. 47, 2739–2747 (2014)

    Article  CAS  Google Scholar 

  175. A.P. Rahalkar, V. Ganesh, S.R. Gadre, J. Chem. Phys. 129, 234101 (2008)

    Article  CAS  Google Scholar 

  176. A.P. Rahalkar, M. Katouda, S.R. Gadre, S. Nagase, J. Comput. Chem. 31, 2405–2418 (2010)

    CAS  Google Scholar 

  177. J.P. Furtado, A.P. Rahalkar, S. Shanker, P. Bandyopadhyay, S.R. Gadre, J. Phys. Chem. Lett. 3, 2253–2258 (2012)

    Article  CAS  Google Scholar 

  178. N. Sahu, S.R. Gadre, J. Chem. Phys. 142, 014107 (2015)

    Article  CAS  Google Scholar 

  179. N. Sahu, S.R. Gadre, J. Chem. Phys. 144, 114113 (2016)

    Article  CAS  Google Scholar 

  180. N. Sahu, G. Singh, A. Nandi, S.R. Gadre, J. Phys. Chem. A 120, 5706–5714 (2016)

    Article  CAS  Google Scholar 

  181. M. Isegawa, B. Wang, D.G. Truhlar, J. Chem. Theory Comput. 9, 1381–1393 (2013)

    Article  CAS  Google Scholar 

  182. A.P. Rahalkar, S.D. Yeole, V. Ganesh, S.R. Gadre, Molecular tailoring: an art of the possible for ab initio treatment of large molecules and molecular clusters, in Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications, ed. by R. Zalesny, M.G. Papadopoulos, P.G. Mezey, J. Leszczynski (Springer, Netherlands, Dordrecht, 2011)

    Google Scholar 

  183. L. Huang, L. Massa, J. Karle, Int. J. Quantum Chem. 103, 808–817 (2005)

    Article  CAS  Google Scholar 

  184. L. Huang, L. Massa, J. Karle, Biochemistry 44, 16747–16752 (2005)

    Article  CAS  Google Scholar 

  185. L. Huang, L. Massa, J. Karle, Proc. Natl. Acad. Sci. USA 105, 1849–1854 (2008)

    Article  CAS  Google Scholar 

  186. V. Deev, M.A. Collins, J. Chem. Phys. 122, 154102 (2005)

    Article  CAS  Google Scholar 

  187. M.A. Collins, V.A. Deev, J. Chem. Phys. 125, 104104 (2006)

    Article  CAS  Google Scholar 

  188. L. Huang, L. Massa, Int. J. Quantum Chem. 111, 2180–2186 (2011)

    Article  CAS  Google Scholar 

  189. L. Huang, H.J. Bohorquez, C.F. Matta, L. Massa, Int. J. Quantum Chem. 111, 4150–4157 (2011)

    Article  CAS  Google Scholar 

  190. L. Huang, L. Massa, J. Karle, Int. J. Quantum Chem. 106, 447–457 (2006)

    Article  CAS  Google Scholar 

  191. L. Huang, C. Matta, L. Massa, Struct. Chem. 26, 1433–1442 (2015)

    Article  CAS  Google Scholar 

  192. R.M. Richard, J.M. Herbert, J. Chem. Theory Comput. 9, 1408–1416 (2013)

    Article  CAS  Google Scholar 

  193. J.M. Mullin, L.B. Roskop, S.R. Pruitt, M.A. Collins, M.S. Gordon, J. Phys. Chem. A 113, 10040–10049 (2009)

    Article  CAS  Google Scholar 

  194. M.A. Collins, Phys. Chem. Chem. Phys. 14, 7744–7751 (2012)

    Article  CAS  Google Scholar 

  195. H.-A. Le, H.-J. Tan, J.F. Ouyang, R.P.A. Bettens, J. Chem. Theory Comput. 8, 469–478 (2012)

    Article  CAS  Google Scholar 

  196. M.A. Collins, M.W. Cvitkovic, R.P.A. Bettens, Acc. Chem. Res. 47, 2776–2785 (2014)

    Article  CAS  Google Scholar 

  197. J. Řezáč, D.R. Salahub, J. Chem. Theory Comput. 6, 91–99 (2010)

    Article  CAS  Google Scholar 

  198. N.J. Mayhall, K. Raghavachari, J. Chem. Theory Comput. 7, 1336–1343 (2011)

    Article  CAS  Google Scholar 

  199. K.V.J. Jose, K. Raghavachari, J. Chem. Theory Comput. 11, 950–961 (2015)

    Article  CAS  Google Scholar 

  200. K.V.J. Jose, D. Beckett, K. Raghavachari, J. Chem. Theory Comput. 11, 4238–4247 (2015)

    Article  CAS  Google Scholar 

  201. K.V.J. Jose, K. Raghavachari, Mol. Phys. 113, 3057–3066 (2015)

    Article  CAS  Google Scholar 

  202. K.V.J. Jose, K. Raghavachari, J. Chem. Theory Comput. 12, 585–594 (2016)

    Article  CAS  Google Scholar 

  203. W. Yang, Phys. Rev. Lett. 66, 1438–1441 (1991)

    Article  CAS  Google Scholar 

  204. W. Yang, T. Lee, J. Chem. Phys. 103, 5674–5678 (1995)

    Article  CAS  Google Scholar 

  205. W. Yang, Phys. Rev. A 44, 7823–7826 (1991)

    Article  CAS  Google Scholar 

  206. S.L. Dixon, K.M. Merz, J. Chem. Phys. 104, 6643–6649 (1996)

    Article  CAS  Google Scholar 

  207. S.L. Dixon, K.M. Merz, J. Chem. Phys. 107, 879–893 (1997)

    Article  CAS  Google Scholar 

  208. T. Lee, D.M. York, W. Yang, J. Chem. Phys. 105, 2744–2750 (1996)

    Article  CAS  Google Scholar 

  209. P.D. Walker, P.G. Mezey, J. Am. Chem. Soc. 115, 12423–12430 (1993)

    Article  CAS  Google Scholar 

  210. P.G. Mezey, Local-shape analysis of macromolecular electron densities, in Computational Chemistry: Reviews of Current Trends (World Scientific Publishing, Singapore, 1996)

    Google Scholar 

  211. P.G. Mezey, J. Math. Chem. 18, 141–168 (1995)

    Article  CAS  Google Scholar 

  212. T.E. Exner, P.G. Mezey, J. Phys. Chem. A 108, 4301–4309 (2004)

    Article  CAS  Google Scholar 

  213. W. Li, S. Li, J. Chem. Phys. 121, 6649–6657 (2004)

    Article  CAS  Google Scholar 

  214. T. Akama, M. Kobayashi, H. Nakai, J. Comput. Chem. 28, 2003–2012 (2007)

    Article  CAS  Google Scholar 

  215. M. Kobayashi, T. Akama, H. Nakai, J. Chem. Phys. 125, 204106 (2006)

    Article  CAS  Google Scholar 

  216. M. Kobayashi, Y. Imamura, H. Nakai, J. Chem. Phys. 127, 074103 (2007)

    Article  CAS  Google Scholar 

  217. M. Kobayashi, H. Nakai, J. Chem. Phys. 129, 044103 (2008)

    Article  CAS  Google Scholar 

  218. M. Kobayashi, H. Nakai, J. Chem. Phys. 131, 114108 (2009)

    Article  CAS  Google Scholar 

  219. M. Kobayashi, H. Nakai, Int. J. Quantum Chem. 109, 2227–2237 (2009)

    Article  CAS  Google Scholar 

  220. G.-L. Song, Z.H. Li, Z.-P. Liu, X.-M. Cao, W. Wang, K.-N. Fan, Y. Xie, H.F. Schaefer, J. Chem. Theory Comput. 4, 2049–2056 (2008)

    Article  CAS  Google Scholar 

  221. M. Guidon, J. Hutter, J. VandeVondele, J. Chem. Theory Comput. 6, 2348–2364 (2010)

    Article  CAS  Google Scholar 

  222. T. Touma, M. Kobayashi, H. Nakai, Chem. Phys. Lett. 485, 247–252 (2010)

    Article  CAS  Google Scholar 

  223. M. Kobayashi, T. Touma, H. Nakai, J. Chem. Phys. 136, 084108 (2012)

    Article  CAS  Google Scholar 

  224. T. Yoshikawa, H. Nakai, J. Comput. Chem. 36, 164–170 (2015)

    Article  CAS  Google Scholar 

  225. F. Shimojo, S. Hattori, R.K. Kalia, M. Kunaseth, W. Mou, A. Nakano, K.-I. Nomura, S. Ohmura, P. Rajak, K. Shimamura, P. Vashishta, J. Chem. Phys. 140, 18A529 (2014)

    Article  CAS  Google Scholar 

  226. H. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, H. Nakai, J. Comput. Chem. 37, 1983–1992 (2016)

    Article  CAS  Google Scholar 

  227. M.E. Fornace, J. Lee, K. Miyamoto, F.R. Manby, T.F. Miller, J. Chem. Theory Comput. 11, 568–580 (2015)

    Article  CAS  Google Scholar 

  228. M. Kobayashi, H. Nakai, Phys. Chem. Chem. Phys. 14, 7629–7639 (2012)

    Article  CAS  Google Scholar 

  229. K.M. Merz Jr., Acc. Chem. Res. 47, 2804–2811 (2014)

    Article  CAS  Google Scholar 

  230. G. Knizia, G.K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)

    Article  CAS  Google Scholar 

  231. G. Knizia, G.K.-L. Chan, J. Chem. Theory Comput. 9, 1428–1432 (2013)

    Article  CAS  Google Scholar 

  232. G. Kotliar, S.Y. Savrasov, K. Haule, V.S. Oudovenko, O. Parcollet, C.A. Marianetti, Rev. Mod. Phys. 78, 865–951 (2006)

    Article  CAS  Google Scholar 

  233. D. Zgid, G.K.-L. Chan, J. Chem. Phys. 134, 094115 (2011)

    Article  CAS  Google Scholar 

  234. A.A. Kananenka, E. Gull, D. Zgid, Phys. Rev. B 91, 121111 (2015)

    Article  CAS  Google Scholar 

  235. T.N. Lan, A.A. Kananenka, D. Zgid, J. Chem. Phys. 143, 241102 (2015)

    Article  CAS  Google Scholar 

  236. T. Nguyen Lan, A.A. Kananenka, D. Zgid, J. Chem. Theory Comput. 12, 4856–4870 (2016)

    Article  CAS  Google Scholar 

  237. B.-X. Zheng, G.K.-L. Chan, Phys. Rev. B 93, 035126 (2016)

    Article  CAS  Google Scholar 

  238. S. Wouters, C.A. Jiménez-Hoyos, Q. Sun, G.K.-L. Chan, J. Chem. Theory Comput. 12, 2706–2719 (2016)

    Article  CAS  Google Scholar 

  239. I.W. Bulik, W. Chen, G.E. Scuseria, J. Chem. Phys. 141, 054113 (2014)

    Article  CAS  Google Scholar 

  240. M. Welborn, T. Tsuchimochi, T. Van Voorhis, J. Chem. Phys. 145, 074102 (2016)

    Article  CAS  Google Scholar 

  241. J.W. Kaminski, S. Gusarov, T.A. Wesołowski, A. Kovalenko, J. Phys. Chem. A 114, 6082–6096 (2010)

    Article  CAS  Google Scholar 

  242. M. Humbert-Droz, X. Zhou, S.V. Shedge, T.A. Wesołowski, Theor. Chem. Acc. 133, 1405 (2013)

    Article  CAS  Google Scholar 

  243. T. Dresselhaus, J. Neugebauer, Theor. Chem. Acc. 134, 97 (2015)

    Article  CAS  Google Scholar 

  244. S. Laricchia, E. Fabiano, F. Della Sala, J. Chem. Phys. 133, 164111 (2010)

    Article  CAS  Google Scholar 

  245. S. Laricchia, E. Fabiano, F. Della Sala, Chem. Phys. Lett. 518, 114–118 (2011)

    Article  CAS  Google Scholar 

  246. S. Laricchia, E. Fabiano, F. Della Sala, J. Chem. Phys. 137, 14102 (2012)

    Article  CAS  Google Scholar 

  247. S. Kümmel, L. Kronik, Rev. Mod. Phys. 80, 3–60 (2008)

    Article  CAS  Google Scholar 

  248. L.H. Thomas, Math. Proc. Cambridge 23, 542–548 (1927)

    Article  CAS  Google Scholar 

  249. E. Fermi, Z. Phys. 48, 73–79 (1928)

    Article  CAS  Google Scholar 

  250. S. Fux, K. Kiewisch, C.R. Jacob, J. Neugebauer, M. Reiher, Chem. Phys. Lett. 461, 353–359 (2008)

    Article  CAS  Google Scholar 

  251. D. Schlüns, K. Klahr, C. Mück-Lichtenfeld, L. Visscher, J. Neugebauer, Phys. Chem. Chem. Phys. 17, 14323–14341 (2015)

    Article  Google Scholar 

  252. A. Lembarki, H. Chermette, Phys. Rev. A 50, 5328–5331 (1994)

    Article  CAS  Google Scholar 

  253. S. Fux, C.R. Jacob, J. Neugebauer, L. Visscher, M. Reiher, J. Chem. Phys. 132, 164101 (2010)

    Article  CAS  Google Scholar 

  254. C.R. Jacob, L. Visscher, Towards the description of covalent bonds in subsystem density-functional theory, in Recent Progress in Orbital-free Density Functional Theory, ed. by T.A. Wesołowski, Y.A. Wang (World Scientific Publishing, Singapore, 2013)

    Google Scholar 

  255. O. Roncero, M.P. de Lara-Castells, P. Villarreal, F. Flores, J. Ortega, M. Paniagua, A. Aguado, J. Chem. Phys. 129, 184104 (2008)

    Article  CAS  Google Scholar 

  256. J.D. Goodpaster, N. Ananth, F.R. Manby, T.F. Miller III, J. Chem. Phys. 133, 084103 (2010)

    Article  CAS  Google Scholar 

  257. P.K. Tamukong, Y.G. Khait, M.R. Hoffmann, J. Phys. Chem. A 118, 9182–9200 (2014)

    Article  CAS  Google Scholar 

  258. D.V. Chulhai, L. Jensen, J. Chem. Theory Comput. 11, 3080–3088 (2015)

    Article  CAS  Google Scholar 

  259. J.P. Unsleber, J. Neugebauer, C.R. Jacob, Phys. Chem. Chem. Phys. 18, 21001–21009 (2016)

    Article  CAS  Google Scholar 

  260. F.R. Manby, M. Stella, J.D. Goodpaster, T.F. Miller, J. Chem. Theory Comput. 8, 2564–2568 (2012)

    Article  CAS  Google Scholar 

  261. A. Solovyeva, M. Pavanello, J. Neugebauer, J. Chem. Phys. 136, 194104 (2012)

    Article  CAS  Google Scholar 

  262. T.A. Wesołowski, One-electron equations for embedded electron density: challenge for theory and practical payoffs in multi-level modelling of complex polyatomic systems, in Computational Chemistry: Reviews of Current Trends (World Scientific, Singapore, 2011)

    Google Scholar 

  263. M.E. Casida, T.A. Wesołowski, Int. J. Quantum Chem. 96, 577–588 (2004)

    Article  CAS  Google Scholar 

  264. T.A. Wesołowski, J. Am. Chem. Soc. 126, 11444–11445 (2004)

    Article  CAS  Google Scholar 

  265. J. Neugebauer, M.J. Louwerse, E.J. Baerends, T.A. Wesołowski, J. Chem. Phys. 122, 094115 (2005)

    Article  CAS  Google Scholar 

  266. C.R. Jacob, L. Visscher, J. Chem. Phys. 125, 194104 (2006)

    Article  CAS  Google Scholar 

  267. J. Neugebauer, J. Chem. Phys. 126, 134116 (2007)

    Article  CAS  Google Scholar 

  268. J. Neugebauer, ChemPhysChem 10, 3148–3173 (2009)

    Article  CAS  Google Scholar 

  269. C. König, J. Neugebauer, ChemPhysChem 13, 386–425 (2012)

    Article  CAS  Google Scholar 

  270. A. Kovyrshin, J. Neugebauer, J. Chem. Phys. 133, 174114 (2010)

    Article  CAS  Google Scholar 

  271. C. König, N. Schlüter, J. Neugebauer, J. Chem. Phys. 138, 034104 (2013)

    Article  CAS  Google Scholar 

  272. C. Daday, C. König, O. Valsson, J. Neugebauer, C. Filippi, J. Chem. Theory Comput. 9, 2355–2367 (2013)

    Article  CAS  Google Scholar 

  273. M. Pavanello, J. Chem. Phys. 138, 204118 (2013)

    Article  CAS  Google Scholar 

  274. D.G. Artiukhin, C.R. Jacob, J. Neugebauer, J. Chem. Phys. 142, 234101 (2015)

    Article  CAS  Google Scholar 

  275. C. König, J. Neugebauer, J. Chem. Theory Comput. 9, 1808–1820 (2013)

    Article  CAS  Google Scholar 

  276. A. Goez, C.R. Jacob, J. Neugebauer, Comput. Theor. Chem. 1040–1041, 347–359 (2014)

    Article  CAS  Google Scholar 

  277. M. Pavanello, J. Neugebauer, J. Chem. Phys. 135, 234103 (2011)

    Article  CAS  Google Scholar 

  278. A. Solovyeva, M. Pavanello, J. Neugebauer, J. Chem. Phys. 140, 164103 (2014)

    Article  CAS  Google Scholar 

  279. P. Ramos, M. Pavanello, Phys. Chem. Chem. Phys. 18, 21172–21178 (2016)

    Article  CAS  Google Scholar 

  280. N. Govind, Y.A. Wang, A.J.R. da Silva, E.A. Carter, Chem. Phys. Lett. 295, 129–134 (1998)

    Article  CAS  Google Scholar 

  281. N. Govind, Y.A. Wang, E.A. Carter, J. Chem. Phys. 110, 7677–7688 (1999)

    Article  CAS  Google Scholar 

  282. P. Huang, E.A. Carter, J. Chem. Phys. 125, 084102 (2006)

    Article  CAS  Google Scholar 

  283. T. Klüner, N. Govind, Y.A. Wang, E.A. Carter, Phys. Rev. Lett. 86, 5954–5957 (2001)

    Article  CAS  Google Scholar 

  284. T. Klüner, N. Govind, Y.A. Wang, E.A. Carter, J. Chem. Phys. 116, 42–54 (2002)

    Article  CAS  Google Scholar 

  285. Y.G. Khait, M.R. Hoffmann, J. Chem. Phys. 133, 044107 (2010)

    Article  CAS  Google Scholar 

  286. S. Höfener, A.S.P. Gomes, L. Visscher, J. Chem. Phys. 136, 044104 (2012)

    Article  CAS  Google Scholar 

  287. S. Höfener, L. Visscher, J. Chem. Theory Comput. 12, 549–557 (2016)

    Article  CAS  Google Scholar 

  288. J.D. Goodpaster, T.A. Barnes, F.R. Manby, T.F. Miller, J. Chem. Phys. 137, 224113 (2012)

    Article  CAS  Google Scholar 

  289. K. Kiewisch, C.R. Jacob, L. Visscher, J. Chem. Theory Comput. 9, 2425–2440 (2013)

    Article  CAS  Google Scholar 

  290. A. Goez, J. Neugebauer, Mol. Phys. (2016) (in press)

    Google Scholar 

  291. A. Goez, J. Neugebauer, J. Chem. Theory Comput. 12, 4843–4855 (2016)

    Article  CAS  Google Scholar 

  292. T.A. Wesołowski, A. Goursot, J. Weber, J. Chem. Phys. 115, 4791–4797 (2001)

    Article  CAS  Google Scholar 

  293. M. Dułak, J.W. Kamiński, T.A. Wesołowski, J. Chem. Theory Comput. 3, 735–745 (2007)

    Article  CAS  Google Scholar 

  294. M. Iannuzzi, B. Kirchner, J. Hutter, Chem. Phys. Lett. 421, 16–20 (2006)

    Article  CAS  Google Scholar 

  295. S. Andermatt, J. Cha, F. Schiffmann, J. VandeVondele, J. Chem. Theory Comput. 12, 3214–3227 (2016)

    Article  CAS  Google Scholar 

  296. D. Schlüns, M. Franchini, A.W. Götz, J. Neugebauer, C.R. Jacob, L. Visscher, J. Comput. Chem. 2016 (in press)

    Google Scholar 

  297. J. Heuser, S. Höfener, J. Comput. Chem. 37, 1092–1101 (2016)

    Article  CAS  Google Scholar 

  298. T. Dresselhaus, J. Neugebauer, S. Knecht, S. Keller, Y. Ma, M. Reiher, J. Chem. Phys. 142, 044111 (2015)

    Article  CAS  Google Scholar 

  299. S. Prager, A. Zech, F. Aquilante, A. Dreuw, T.A. Wesołowski, J. Chem. Phys. 144, 204103 (2016)

    Article  CAS  Google Scholar 

  300. A. Kovyrshin, J. Neugebauer, Phys. Chem. Chem. Phys. 18, 20955–20975 (2016)

    Article  CAS  Google Scholar 

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  1. WWU Münster, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Münster, Germany

    Albrecht Goez & Johannes Neugebauer

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  1. Jagiellonian University, Kraków, Poland

    Marek J. Wójcik

  2. Quantum Chemistry Research Institute, Nishikyo-ku, Kyoto, Japan

    Hiroshi Nakatsuji

  3. University of California, Santa Barbara, California, USA

    Bernard Kirtman

  4. School of Science and Technology, Kwansei Gakuin University, Sanda, Japan

    Yukihiro Ozaki

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Goez, A., Neugebauer, J. (2018). Embedding Methods in Quantum Chemistry. In: Wójcik, M., Nakatsuji, H., Kirtman, B., Ozaki, Y. (eds) Frontiers of Quantum Chemistry. Springer, Singapore. https://doi.org/10.1007/978-981-10-5651-2_7

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