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82. Pinter B, Chankisjijev A, Geerlings P, Harvey JN, De Proft F (2018) Conceptual insights into
DFT spin-state energetics of octahedral transition-metal complexes through a density difference analysis. Chem Eur J 24:5281–5292. https://doi.org/10.1002/chem.201704657
83. Swart M, Solà M, Bickelhaupt FM (2007) Energy landscapes of nucleophilic substitution
reactions: a comparison of density functional theory and coupled cluster methods. J Comput
Chem 28(9):1551–1560. https://doi.org/10.1002/jcc.20653
84. Swart M, Solà M, Bickelhaupt FM (2009) Switching between OPTX and PBE exchange
functionals. J Comp Method Sci Eng 9:69–77
85. Swart M, Gruden M (2016) Spinning around in transition-metal chemistry. Acc Chem Res
49:2690–2697. https://doi.org/10.1021/acs.accounts.6b00271
86. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
87. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J
Chem Phys 132:154104
88. Grimme S (2011) Density functional theory with London dispersion corrections. WIREs
Comput Mol Sci 1:211–228
89. Perdew JP, Schmidt K (2001) Jacob’s ladder of density functional approximations for the
exchange-correlation energy. AIP Conf Proc 577:1. https://doi.org/10.1063/1.1390175
90. Cohen AJ, Mori-Sánchez P, Yang W (2008) Insights into current limitations of density
functional theory. Science 321:792–794
91. Leininger T, Stoll H, Werner H-J, Savin A (1997) Combining long-range configuration
interaction with short-range density functionals. Chem Phys Lett 275:151–160. https://doi.
org/10.1016/S0009-2614(97)00758-6
92. Yanai T, Tew DP, Handy NC (2004) A new hybrid exchange–correlation functional using the
coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett 393:51–57. https://doi.org/10.
1016/j.cplett.2004.06.011
93. Vydrov OA, Scuseria GE (2006) Assessment of a long-range corrected hybrid functional. J
Chem Phys 125:234109. https://doi.org/10.1063/1.2409292
94. Chai J-D, Head-Gordon M (2008) Long-range corrected hybrid density functionals with
damped atom–atom dispersion corrections. Phys Chem Chem Phys 10:6615–6620. https://
doi.org/10.1039/B810189B
95. Brémond E, Ciofini I, Sancho-García JC, Adamo C (2016) Nonempirical double-hybrid
functionals: an effective tool for chemists. Acc Chem Res 49:1503–1513. https://doi.org/10.
1021/acs.accounts.6b00232
96. Reiher M, Wolf A (2015) Relativistic quantum chemistry (second edition). Wiley, Weinheim
97. van Lenthe E, Baerends EJ, Snijders JG (1993) Relativistic regular two-component Hamiltonians. J Chem Phys 99:4597–4610. https://doi.org/10.1063/1.466059
98. Reiher M (2006) Douglas–Kroll–Hess theory: a relativistic electrons-only theory for chemistry. Theor Chem Accounts 116:241–252. https://doi.org/10.1007/s00214-005-0003-2
99. Nakajima T, Hirao K (2012) The Douglas-Kroll-Hess approach. Chem Rev 112:385–402.
https://doi.org/10.1021/cr200040s
100. Klamt A, Schüürmann G (1993) COSMO: a new approach to dielectric screening in solvents
with explicit expressions for the screening energy and its gradient. J Chem Soc Perkin Trans
2:799–805. https://doi.org/10.1039/P29930000799
101. Pye CC, Ziegler T (1999) An implementation of the conductor-like screening model of
solvation within the ADF package. Theor Chem Accounts 101:396–408. https://doi.org/10.
1007/s002140050457
102. Tomasi J (2004) Thirty years of continuum solvation chemistry: a review, and prospects for
the near future. Theor Chem Accounts 112:184–203
220
M. Swart
which should i choose? Enc Inorg Chem. https://doi.org/10.1002/0470862106.ia615
82. Pinter B, Chankisjijev A, Geerlings P, Harvey JN, De Proft F (2018) Conceptual insights into
DFT spin-state energetics of octahedral transition-metal complexes through a density difference analysis. Chem Eur J 24:5281–5292. https://doi.org/10.1002/chem.201704657
83. Swart M, Solà M, Bickelhaupt FM (2007) Energy landscapes of nucleophilic substitution
reactions: a comparison of density functional theory and coupled cluster methods. J Comput
Chem 28(9):1551–1560. https://doi.org/10.1002/jcc.20653
84. Swart M, Solà M, Bickelhaupt FM (2009) Switching between OPTX and PBE exchange
functionals. J Comp Method Sci Eng 9:69–77
85. Swart M, Gruden M (2016) Spinning around in transition-metal chemistry. Acc Chem Res
49:2690–2697. https://doi.org/10.1021/acs.accounts.6b00271
86. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
87. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J
Chem Phys 132:154104
88. Grimme S (2011) Density functional theory with London dispersion corrections. WIREs
Comput Mol Sci 1:211–228
89. Perdew JP, Schmidt K (2001) Jacob’s ladder of density functional approximations for the
exchange-correlation energy. AIP Conf Proc 577:1. https://doi.org/10.1063/1.1390175
90. Cohen AJ, Mori-Sánchez P, Yang W (2008) Insights into current limitations of density
functional theory. Science 321:792–794
91. Leininger T, Stoll H, Werner H-J, Savin A (1997) Combining long-range configuration
interaction with short-range density functionals. Chem Phys Lett 275:151–160. https://doi.
org/10.1016/S0009-2614(97)00758-6
92. Yanai T, Tew DP, Handy NC (2004) A new hybrid exchange–correlation functional using the
coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett 393:51–57. https://doi.org/10.
1016/j.cplett.2004.06.011
93. Vydrov OA, Scuseria GE (2006) Assessment of a long-range corrected hybrid functional. J
Chem Phys 125:234109. https://doi.org/10.1063/1.2409292
94. Chai J-D, Head-Gordon M (2008) Long-range corrected hybrid density functionals with
damped atom–atom dispersion corrections. Phys Chem Chem Phys 10:6615–6620. https://
doi.org/10.1039/B810189B
95. Brémond E, Ciofini I, Sancho-García JC, Adamo C (2016) Nonempirical double-hybrid
functionals: an effective tool for chemists. Acc Chem Res 49:1503–1513. https://doi.org/10.
1021/acs.accounts.6b00232
96. Reiher M, Wolf A (2015) Relativistic quantum chemistry (second edition). Wiley, Weinheim
97. van Lenthe E, Baerends EJ, Snijders JG (1993) Relativistic regular two-component Hamiltonians. J Chem Phys 99:4597–4610. https://doi.org/10.1063/1.466059
98. Reiher M (2006) Douglas–Kroll–Hess theory: a relativistic electrons-only theory for chemistry. Theor Chem Accounts 116:241–252. https://doi.org/10.1007/s00214-005-0003-2
99. Nakajima T, Hirao K (2012) The Douglas-Kroll-Hess approach. Chem Rev 112:385–402.
https://doi.org/10.1021/cr200040s
100. Klamt A, Schüürmann G (1993) COSMO: a new approach to dielectric screening in solvents
with explicit expressions for the screening energy and its gradient. J Chem Soc Perkin Trans
2:799–805. https://doi.org/10.1039/P29930000799
101. Pye CC, Ziegler T (1999) An implementation of the conductor-like screening model of
solvation within the ADF package. Theor Chem Accounts 101:396–408. https://doi.org/10.
1007/s002140050457
102. Tomasi J (2004) Thirty years of continuum solvation chemistry: a review, and prospects for
the near future. Theor Chem Accounts 112:184–203
220
M. Swart