77. Jacquemin D, Wathelet V, Perpete EA, Adamo C (2009) Assessment of functionals for
TD-DFT calculations of singlet-triplet calculations. J Chem Theory 5:2420
78. Goerigk L, Grimme S (2010) Assessment of TD-DFT methods and of various spin scaled CIS
(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes.
J Chem Phys 132:184103
79. Richard RM, Herbert JM (2011) Time-dependent density-functional description of the 1La
state in polycyclic aromatic hydrocarbons: charge-transfer character in disguise? J Chem
Theory Comput 7:1296
80. Ziegler T, Rauk A (1977) On the calculation of bonding energies by the Hartree-Fock-Slater
method. Theor Chim Acta (Berl) 46:1
81. Pople JA, Krishnan R, Schlegel HB, Binkley JS (1979) Derivative studies in configuration
interaction theory. Int J Quant Chem S13:225
82. Fletcher R (1980) Practical methods of optimization, vol 1. Wiley, New York
83. Fischer H, Almlo ¨f J (1992) General methods for geometry and wave function optimization. J
Phys Chem 96:9768
84. Prochorow J, Tramer AJ (1967) Photoselection study of charge transfer complexes. J Chem
Phys 47:775
85. Frey JE, Andrews AM, Ankoviac DG et al (1990) Charge-transfer complexes of tetracyanoethylene with cycloalkanes, alkenes, and alkynes and some of their aryl derivatives. J Org
Chem 55:606
86. Merrifield RE, Phillips WD (1958) Cyanocarbon chemistry. II.1 Spectroscopic studies of the
molecular complexes of tetracyanoethylene. J Am Chem Soc 80:2778
87. Masnovi JM, Seddon EA, Kochi JK (1984) Electron transfer from anthracenes. Comparison
of photoionization, charge-transfer excitation and electrochemical oxidation. Can J Chem
62:2552
88. Hanazaki I (1972) Vapor-phase electron donor–acceptor complexes of tetracyanoethylene
and of sulfur dioxide. J Phys Chem 76:1982
89. Garcia-Cuesta I, Sanchez de Meras AMJ, Koch H (2003) Coupled cluster calculations of the
vertical excitation energies of tetracyanoethylene. J Chem Phys 118:8216
90. Vosko SH, Wilk L, Nusair M (1980) Accurate spin-dependent electron liquid correlation
energies for local spin density calculations: a critical analysis. Can J Phys 58:1200
91. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098
92. Perdew JP, Wang Y (1986) Density-functional approximation for the correlation energy of
the inhomogeneous electron gas. Phys Rev B 33:8822
93. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy
formula into a functional of the electron density. Phys Rev B 37:785
94. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865
95. Hammer B, Hansen LB, Norskøv JK (1999) Improved adsorption energetics within densityfunctional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B 59:7413
96. Zhang Y, Yang W (1998) Comment on “generalized gradient approximation made simple”.
Phys Rev Lett 80:890
97. Gritsenko OV, Schipper PRT, Baerends EJ (1999) Approximation of the exchangecorrelation Kohn–Sham potential with a statistical average of different orbital model potentials. Chem Phys Lett 302:199
98. Gru ¨ning M, Gritsenko OV, van Gisbergen SJA, Baerends EJ (2001) Shape corrections to
exchange-correlation Kohn-Sham potentials by gradient-regulated seamless connection of
model potentials for inner and outer region. J Chem Phys 114:652
99. Filatov M (2013) Assessment of density functional methods for obtaining geometries at
conical intersections in organic molecules. J Chem Theory Comput 9:4526
100. Ziegler T (1983) Extension of the statistical energy expression to multi-determinantal wave
functions. In: Dahl JP, Avery J (eds) Density functional theory of atoms, molecules and
solids. Plenum, New York
Constricted Variational Density Functional Theory Approach to the. . .
95
TD-DFT calculations of singlet-triplet calculations. J Chem Theory 5:2420
78. Goerigk L, Grimme S (2010) Assessment of TD-DFT methods and of various spin scaled CIS
(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes.
J Chem Phys 132:184103
79. Richard RM, Herbert JM (2011) Time-dependent density-functional description of the 1La
state in polycyclic aromatic hydrocarbons: charge-transfer character in disguise? J Chem
Theory Comput 7:1296
80. Ziegler T, Rauk A (1977) On the calculation of bonding energies by the Hartree-Fock-Slater
method. Theor Chim Acta (Berl) 46:1
81. Pople JA, Krishnan R, Schlegel HB, Binkley JS (1979) Derivative studies in configuration
interaction theory. Int J Quant Chem S13:225
82. Fletcher R (1980) Practical methods of optimization, vol 1. Wiley, New York
83. Fischer H, Almlo ¨f J (1992) General methods for geometry and wave function optimization. J
Phys Chem 96:9768
84. Prochorow J, Tramer AJ (1967) Photoselection study of charge transfer complexes. J Chem
Phys 47:775
85. Frey JE, Andrews AM, Ankoviac DG et al (1990) Charge-transfer complexes of tetracyanoethylene with cycloalkanes, alkenes, and alkynes and some of their aryl derivatives. J Org
Chem 55:606
86. Merrifield RE, Phillips WD (1958) Cyanocarbon chemistry. II.1 Spectroscopic studies of the
molecular complexes of tetracyanoethylene. J Am Chem Soc 80:2778
87. Masnovi JM, Seddon EA, Kochi JK (1984) Electron transfer from anthracenes. Comparison
of photoionization, charge-transfer excitation and electrochemical oxidation. Can J Chem
62:2552
88. Hanazaki I (1972) Vapor-phase electron donor–acceptor complexes of tetracyanoethylene
and of sulfur dioxide. J Phys Chem 76:1982
89. Garcia-Cuesta I, Sanchez de Meras AMJ, Koch H (2003) Coupled cluster calculations of the
vertical excitation energies of tetracyanoethylene. J Chem Phys 118:8216
90. Vosko SH, Wilk L, Nusair M (1980) Accurate spin-dependent electron liquid correlation
energies for local spin density calculations: a critical analysis. Can J Phys 58:1200
91. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098
92. Perdew JP, Wang Y (1986) Density-functional approximation for the correlation energy of
the inhomogeneous electron gas. Phys Rev B 33:8822
93. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy
formula into a functional of the electron density. Phys Rev B 37:785
94. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865
95. Hammer B, Hansen LB, Norskøv JK (1999) Improved adsorption energetics within densityfunctional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B 59:7413
96. Zhang Y, Yang W (1998) Comment on “generalized gradient approximation made simple”.
Phys Rev Lett 80:890
97. Gritsenko OV, Schipper PRT, Baerends EJ (1999) Approximation of the exchangecorrelation Kohn–Sham potential with a statistical average of different orbital model potentials. Chem Phys Lett 302:199
98. Gru ¨ning M, Gritsenko OV, van Gisbergen SJA, Baerends EJ (2001) Shape corrections to
exchange-correlation Kohn-Sham potentials by gradient-regulated seamless connection of
model potentials for inner and outer region. J Chem Phys 114:652
99. Filatov M (2013) Assessment of density functional methods for obtaining geometries at
conical intersections in organic molecules. J Chem Theory Comput 9:4526
100. Ziegler T (1983) Extension of the statistical energy expression to multi-determinantal wave
functions. In: Dahl JP, Avery J (eds) Density functional theory of atoms, molecules and
solids. Plenum, New York
Constricted Variational Density Functional Theory Approach to the. . .
95