Top Curr Chem (Z) (2018) 376:24
1 3
64. Roos BO (1987) The complete active space self-consistent field method and its applications in
electronic structure calculations. Adv Chemical Phys. https ://doi.org/10.1002/97804 70142 943.
ch7
65. Andersson K, Malmqvist PA, Roos BO, Sadlej AJ, Wolinski K (1990) 2nd-order perturbationtheory with a casscf reference function. J Phys Chem 94(14):5483–5488
66. Roca-Sanjuán D, Aquilante F, Lindh R (2012) Multiconfiguration second-order perturbation
theory approach to strong electron correlation in chemistry and photochemistry. Wiley Interdiscip Rev-Comput Mol Sci 2(4):585–603
67. Malmqvist PA, Rendell A, Roos BO (1990) The restricted active space self-consistent-field method, implemented with a split graph unitary-group approach. J Phys Chem
94(14):5477–5482
68. Aquilante F, Lindh R, Pedersen TB (2007) Unbiased auxiliary basis sets for accurate two-electron
integral approximations. J Chem Phys 127(11):114107
69. Aquilante F, Autschbach J, Carlson R, Chibotaru L, Delcey MG, De Vico L, Fernández Galvan
I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer C, Li Manni G, Lischka H,
Ma D, Malmqvist PA, Müller T, Nenov A, Olivucci M, Pedersen TB, Peng D, Plasser F, Pritchard
B, Reiher M, Rivalta I, Schapiro I, Segarra-Martí J, Stenrup M, Truhlar DG, Ungur L, Valentini
A, Vancoillie S, Veryazov V, Vysotskiy V, Weingart O, Zapata F, Lindh R (2016) Molcas 8: new
capabilities for multiconfigurational quantum chemical calculations across the periodic table. J
Comput Chem 37(5):506–541
70. Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F (2013) Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical
transition approximation. J Chem Theory Comput 9(4):2072–2082
71. Serrano-Andrés L, Merchán M, Nebot-Gil I, Lindh R, Roos BO (1993) Towards an accurate
molecular-orbital theory for excited-states—ethene, butadiene, and hexatriene. J Chem Phys
98(4):3151–3162
72. Lorentzon J, Malmqvist P-Å, Fülscher M, Roos BO (1995) A caspt2 study of the valence and lowest rydberg electronic states of benzene and phenol. Theor Chim Acta 91(1):91–108
73. Serrano-Andrés L, Roos BO (1996) Theoretical study of the absorption and emission spectra of
indole in the gas phase and in a solvent. J Am Chem Soc 118(1):185–195
74. Barbatti M, Aquino AJA, Lischka H (2010) The UV absorption of nucleobases: semi-classical
ab initio spectra simulations. Phys Chem Chem Phys 12(19):4959–4967
75. Clark LB, Peschel GG, Tinoco I (1965) Vapor spectra and heats of vaporization of some purine
and pyrimidine bases1. J Phys Chem 69(10):3615–3618
76. Voet D, Gratzer WB, Cox RA, Doty P (1963) Absorption spectra of nucleotides, polynucleotides,
and nucleic acids in the far ultraviolet. Biopolymers 1(3):193–208
77. Yamada T, Fukutome H (1968) Vacuum ultraviolet absorption spectra of sublimed films of nucleic
acid bases. Biopolymers 6(1):43–54
78. Abouaf R, Pommier J, Dunet H (2003) Electronic and vibrational excitation in gas phase thymine
and 5-bromouracil by electron impact. Chem Phys Lett 381(3–4):486–494
79. Platt JR (1949) Classification of spectra of cata-condensed hydrocarbons. J Chem Phys
17(5):484–495
80. Roos BO, Andersson K, Fülscher MP, Serrano-Andrés L, Pierloot K, Merchán M, Molina V (1996)
Applications of level shift corrected perturbation theory in electronic spectroscopy. J Mol Struct
388:257–276
81. Roos BO, Andersson K (1995) Multiconfigurational perturbation-theory with level shift - the cr-2
potential revisited. Chem Phys Lett 245(2–3):215–223
82. Giussani A, Marcheselli J, Mukamel S, Garavelli M, Nenov A (2017) On the simulation of
two-dimensional electronic spectroscopy of indole-containing peptides. Photochem Photobiol
93(6):1368–1380
83. Hamm P, Zanni M (2011) Concepts and methods of 2D infrared spectroscopy. Cambridge University Press, Cambridge
84. Camilloni C, Broglia RA, Tiana G (2011) Hierarchy of folding and unfolding events of protein G,
CI2, and ACBP from explicit-solvent simulations. J Chem Phys 134(4):045105
85. Ezra FS, Lee CH, Kondo NS, Danyluk SS, Sarma RH (1977) Conformational properties of purinepyrimidine and pyrimidine-purine dinucleoside monophosphates. Biochemistry 16(9):1977–1987
86. Crespo-Hernandez CE, Cohen B, Hare PM, Kohler B (2004) Ultrafast excited-state dynamics in
nucleic acids. Chem Rev 104(4):1977–2019
110
Reprinted from the journal
1 3
64. Roos BO (1987) The complete active space self-consistent field method and its applications in
electronic structure calculations. Adv Chemical Phys. https ://doi.org/10.1002/97804 70142 943.
ch7
65. Andersson K, Malmqvist PA, Roos BO, Sadlej AJ, Wolinski K (1990) 2nd-order perturbationtheory with a casscf reference function. J Phys Chem 94(14):5483–5488
66. Roca-Sanjuán D, Aquilante F, Lindh R (2012) Multiconfiguration second-order perturbation
theory approach to strong electron correlation in chemistry and photochemistry. Wiley Interdiscip Rev-Comput Mol Sci 2(4):585–603
67. Malmqvist PA, Rendell A, Roos BO (1990) The restricted active space self-consistent-field method, implemented with a split graph unitary-group approach. J Phys Chem
94(14):5477–5482
68. Aquilante F, Lindh R, Pedersen TB (2007) Unbiased auxiliary basis sets for accurate two-electron
integral approximations. J Chem Phys 127(11):114107
69. Aquilante F, Autschbach J, Carlson R, Chibotaru L, Delcey MG, De Vico L, Fernández Galvan
I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer C, Li Manni G, Lischka H,
Ma D, Malmqvist PA, Müller T, Nenov A, Olivucci M, Pedersen TB, Peng D, Plasser F, Pritchard
B, Reiher M, Rivalta I, Schapiro I, Segarra-Martí J, Stenrup M, Truhlar DG, Ungur L, Valentini
A, Vancoillie S, Veryazov V, Vysotskiy V, Weingart O, Zapata F, Lindh R (2016) Molcas 8: new
capabilities for multiconfigurational quantum chemical calculations across the periodic table. J
Comput Chem 37(5):506–541
70. Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F (2013) Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical
transition approximation. J Chem Theory Comput 9(4):2072–2082
71. Serrano-Andrés L, Merchán M, Nebot-Gil I, Lindh R, Roos BO (1993) Towards an accurate
molecular-orbital theory for excited-states—ethene, butadiene, and hexatriene. J Chem Phys
98(4):3151–3162
72. Lorentzon J, Malmqvist P-Å, Fülscher M, Roos BO (1995) A caspt2 study of the valence and lowest rydberg electronic states of benzene and phenol. Theor Chim Acta 91(1):91–108
73. Serrano-Andrés L, Roos BO (1996) Theoretical study of the absorption and emission spectra of
indole in the gas phase and in a solvent. J Am Chem Soc 118(1):185–195
74. Barbatti M, Aquino AJA, Lischka H (2010) The UV absorption of nucleobases: semi-classical
ab initio spectra simulations. Phys Chem Chem Phys 12(19):4959–4967
75. Clark LB, Peschel GG, Tinoco I (1965) Vapor spectra and heats of vaporization of some purine
and pyrimidine bases1. J Phys Chem 69(10):3615–3618
76. Voet D, Gratzer WB, Cox RA, Doty P (1963) Absorption spectra of nucleotides, polynucleotides,
and nucleic acids in the far ultraviolet. Biopolymers 1(3):193–208
77. Yamada T, Fukutome H (1968) Vacuum ultraviolet absorption spectra of sublimed films of nucleic
acid bases. Biopolymers 6(1):43–54
78. Abouaf R, Pommier J, Dunet H (2003) Electronic and vibrational excitation in gas phase thymine
and 5-bromouracil by electron impact. Chem Phys Lett 381(3–4):486–494
79. Platt JR (1949) Classification of spectra of cata-condensed hydrocarbons. J Chem Phys
17(5):484–495
80. Roos BO, Andersson K, Fülscher MP, Serrano-Andrés L, Pierloot K, Merchán M, Molina V (1996)
Applications of level shift corrected perturbation theory in electronic spectroscopy. J Mol Struct
388:257–276
81. Roos BO, Andersson K (1995) Multiconfigurational perturbation-theory with level shift - the cr-2
potential revisited. Chem Phys Lett 245(2–3):215–223
82. Giussani A, Marcheselli J, Mukamel S, Garavelli M, Nenov A (2017) On the simulation of
two-dimensional electronic spectroscopy of indole-containing peptides. Photochem Photobiol
93(6):1368–1380
83. Hamm P, Zanni M (2011) Concepts and methods of 2D infrared spectroscopy. Cambridge University Press, Cambridge
84. Camilloni C, Broglia RA, Tiana G (2011) Hierarchy of folding and unfolding events of protein G,
CI2, and ACBP from explicit-solvent simulations. J Chem Phys 134(4):045105
85. Ezra FS, Lee CH, Kondo NS, Danyluk SS, Sarma RH (1977) Conformational properties of purinepyrimidine and pyrimidine-purine dinucleoside monophosphates. Biochemistry 16(9):1977–1987
86. Crespo-Hernandez CE, Cohen B, Hare PM, Kohler B (2004) Ultrafast excited-state dynamics in
nucleic acids. Chem Rev 104(4):1977–2019
110
Reprinted from the journal