94. Rinkevicius Z, Vahtras O, Ågren H (2010) Spin-flip time dependent density functional theory
applied to excited states with single, double, or mixed electron excitation character. J Chem
Phys 133:114104
95. Minezawa N, Gordon MS (2011) Photoisomerization of stilbene: a spin-flip density functional theory approach. J Phys Chem A 115:7901
96. Casanova D (2012) Avoided crossings, conical intersections, and low-lying excited states
with a single reference method: the restricted active space spin-flip configuration interaction
approach. J Chem Phys 137:084105
97. Huix-Rotllant M, Filatov F, Gozem S, Schapiro I, Olivucci M, Ferre ´ N (2013) Assessment of
density functional theory for describing the correlation effects on the ground and excited state
potential energy surfaces of a retinal chromophore model. J Chem Theory Comput 9:3917
98. Minezawa N (2014) Optimizing minimum free-energy crossing points in solution: linearresponse free energy/spin-flip density functional theory approach. J Chem Phys 141:164118
99. Harabuchi Y, Keipert K, Zahariev F, Taketsugu T, Gordon MS (2014) Dynamics simulations
with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in (π, π*) states. J Phys Chem A 118:11987
100. Nikiforov A, Gamez JA, Thiel W, Huix-Rotllant M, Filatov M (2014) Assessment of
approximate computational methods for conical intersections and branching plane vectors
in organic molecules. J Chem Phys 141:124122
101. Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferre ´ N, Frutos LM,
Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M (2014) Shape of multireference,
equation-of-motion coupled-cluster, and density functional theory potential energy surfaces
at a conical intersection. J Chem Theory Comput 10:3074
102. Zhang X, Herbert JM (2014) Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory. J Chem Phys 141:
064104
103. Frank I, Damianos K (2007) Restricted open-shell Kohn–Sham theory: simulation. J Chem Phys
126:125105
104. Friedrichs J, Darnianos K, Frank I (2008) Solving restricted open-shell equations in
excited state molecular dynamics simulations. J Chem Phys 347:17
105. Filatov M (2015) Spin-restricted ensemble-referenced Kohn–Sham method: basic principles
and application to strongly correlated ground and excited states of molecules. Comput Mol
Sci 5:146
106. Shibuya T, Rose J, McKoy V (1973) Equations-of-motion method including renormalization
and double-excitation mixing. J Chem Phys 58:500
107. Jørgensen P, Oddershede J, Ratner MA (1975) Two-particle, two-hole corrections to a selfconsistent time-dependent Hartree-Fock scheme. Chem Phys Lett 32:111
108. Oddershede J, Sabin JR (1983) The use of modified virtual orbitals in perturbative polarization propagator calculations. J Chem Phys 79:2295
109. Oddershede J, Jørgensen P, Yeager DL (1984) Polarization propagator methods in atomic and
molecular calculations. Comp Phys Rep 2:33
110. Oddershede J, Jørgensen P, Beebe NHF (1978) Analysis of excitation energies and
transition moments. J Phys B Atom Mol Phys 11:1
111. Trofimov AB, Schirmer J (1995) An efficient polarization propagator approach to
valence electron excitation spectra. J Phys B At Mol Opt Phys 28:2299
60
M.E. Casida and M. Huix-Rotllant
applied to excited states with single, double, or mixed electron excitation character. J Chem
Phys 133:114104
95. Minezawa N, Gordon MS (2011) Photoisomerization of stilbene: a spin-flip density functional theory approach. J Phys Chem A 115:7901
96. Casanova D (2012) Avoided crossings, conical intersections, and low-lying excited states
with a single reference method: the restricted active space spin-flip configuration interaction
approach. J Chem Phys 137:084105
97. Huix-Rotllant M, Filatov F, Gozem S, Schapiro I, Olivucci M, Ferre ´ N (2013) Assessment of
density functional theory for describing the correlation effects on the ground and excited state
potential energy surfaces of a retinal chromophore model. J Chem Theory Comput 9:3917
98. Minezawa N (2014) Optimizing minimum free-energy crossing points in solution: linearresponse free energy/spin-flip density functional theory approach. J Chem Phys 141:164118
99. Harabuchi Y, Keipert K, Zahariev F, Taketsugu T, Gordon MS (2014) Dynamics simulations
with spin-flip time-dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in (π, π*) states. J Phys Chem A 118:11987
100. Nikiforov A, Gamez JA, Thiel W, Huix-Rotllant M, Filatov M (2014) Assessment of
approximate computational methods for conical intersections and branching plane vectors
in organic molecules. J Chem Phys 141:124122
101. Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferre ´ N, Frutos LM,
Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M (2014) Shape of multireference,
equation-of-motion coupled-cluster, and density functional theory potential energy surfaces
at a conical intersection. J Chem Theory Comput 10:3074
102. Zhang X, Herbert JM (2014) Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory. J Chem Phys 141:
064104
103. Frank I, Damianos K (2007) Restricted open-shell Kohn–Sham theory: simulation. J Chem Phys
126:125105
104. Friedrichs J, Darnianos K, Frank I (2008) Solving restricted open-shell equations in
excited state molecular dynamics simulations. J Chem Phys 347:17
105. Filatov M (2015) Spin-restricted ensemble-referenced Kohn–Sham method: basic principles
and application to strongly correlated ground and excited states of molecules. Comput Mol
Sci 5:146
106. Shibuya T, Rose J, McKoy V (1973) Equations-of-motion method including renormalization
and double-excitation mixing. J Chem Phys 58:500
107. Jørgensen P, Oddershede J, Ratner MA (1975) Two-particle, two-hole corrections to a selfconsistent time-dependent Hartree-Fock scheme. Chem Phys Lett 32:111
108. Oddershede J, Sabin JR (1983) The use of modified virtual orbitals in perturbative polarization propagator calculations. J Chem Phys 79:2295
109. Oddershede J, Jørgensen P, Yeager DL (1984) Polarization propagator methods in atomic and
molecular calculations. Comp Phys Rep 2:33
110. Oddershede J, Jørgensen P, Beebe NHF (1978) Analysis of excitation energies and
transition moments. J Phys B Atom Mol Phys 11:1
111. Trofimov AB, Schirmer J (1995) An efficient polarization propagator approach to
valence electron excitation spectra. J Phys B At Mol Opt Phys 28:2299
60
M.E. Casida and M. Huix-Rotllant