S. Glm, R. , and D. M. , National Science Foundation under grant nos. CHE-1212575 and CHE00039202, the U.S. Air Force under grant no. FA955011-1-0078, and the Inorganometallic Catalyst Design Center

J. A. , Heavy Element Chemistry program, under grant DE-SC0001136 (formerly DE-FG02-09ER16066) for their research reported in this article. MG acknowledges support by the European Research Council Advanced Grant STRATUS

, This work has been supported by the Research Council of Norway through a Centre of Excellence Grant (Grant No. 179568/V30). The Swedish Research Council and the eSSENCE program are acknowledged for financial support. HL acknowledges the support by the National Science Foundation under

, Computer time at the Vienna Scientific Cluster (Project No. 70376) and on the JUROPA general purpose system at the Jülich Supercomputer Centre is gratefully acknowledged. LU is a post-doc of the Fonds Wetenschappelijk Onderzoek-Vlaanderen and also gratefully acknowledges INPAC and Methusalem grants of KU Leuven. SV acknowledge supported by grants from the Flemish Science Foundation (FWO). Computational resources provided through funds by the FWO through grant

. Lunarc, LDV acknowledges Assoc. Prof. Thorsten Hansen and the Lundbeck Foundation for financial support. MR is grateful to the Swiss National Science Foundation (project-no. 200020_156598) for financial support. AV acknowledges the University of Alcalá and University of Siena for doctoral fellowships. AV, FZ, and LMF acknowledge the financial support given by the Spanish MINECO (grant CTQ2012-36966)

F. A. , M. , and I. , RL acknowledge financial support from the Swedish Research Council (grant 2012-3910) and Uppsala University. MO acknowledges National Science Foundation under grant no. CHE-1152070 and Human Frontier Science Program Organization under grant, pp.49-2012

F. Aquilante, L. D. Vico, N. Ferré, G. Ghigo, P. Malmqvist et al.,

M. Pedersen, M. Pito?ák, B. O. Reiher, L. Roos, M. Serrano-andrés et al., J. Comput. Chem, pp.224-247, 2010.

B. O. Roos, P. R. Taylor, and P. E. Siegbahn, Chem. Phys, vol.48, pp.157-288, 1980.

B. O. Roos, Int. J. Quantum Chem, vol.14, pp.175-189, 1980.

P. E. Siegbahn, J. Almlof, A. Heiberg, and B. O. Roos, J. Chem. Phys, vol.74, pp.2384-2396, 1981.

J. Olsen, B. O. Roos, P. Jørgensen, and H. J. Jensen, J. Chem. Phys, p.2185, 1988.

P. Malmqvist, A. Rendell, and B. O. Roos, J. Phys. Chem, vol.94, pp.5477-5482, 1990.

P. Malmqvist, K. Pierloot, A. R. Shahi, C. J. Cramer, and L. Gagliardi, J. Chem. Phys, vol.128, 2008.

D. Ma, G. Li-manni, and L. Gagliardi, J. Chem. Phys, p.44128, 2011.

J. Ivanic, J. Chem. Phys, vol.119, pp.9364-9376, 2003.

J. Ivanic, J. Chem. Phys, vol.119, pp.9377-9385, 2003.

W. J. Hunt, P. J. Hay, and W. A. Goddard, J. Chem. Phys, vol.57, pp.738-748, 1972.

J. Olsen, B. O. Roos, P. Jorgensen, and H. J. Jensen, J. Chem. Phys, vol.89, pp.2185-2192, 1988.

G. H. Booth, A. J. Thom, and A. Alavi, J. Chem. Phys, p.54106, 2009.

D. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys, p.41103, 2010.

D. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys, 2011.

C. Overy, G. H. Booth, N. S. Blunt, J. J. Shepherd, D. Cleland et al., J. Chem. Phys, p.244117, 2014.

K. Andersson, P. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem, vol.94, pp.5483-5488, 1990.

K. Andersson, P. Malmqvist, and B. O. Roos, J. Chem. Phys, vol.96, pp.1218-1226, 1992.

J. Finley, P. Malmqvist, B. O. Roos, and L. Serrano-andrés, Chem. Phys. Lett, vol.288, pp.299-306, 1998.

P. Celani and H. J. Werner, J. Chem. Phys, vol.112, pp.5546-5557, 2000.

D. Ma, G. Li-manni, and L. Gagliardi,

C. Angeli, M. Pastore, and R. Cimiraglia, Theor. Chem. Acc, vol.117, pp.743-754, 2007.

G. Li-manni, D. Ma, F. Aquilante, J. Olsen, and L. Gagliardi, J. Chem. Theory and Comput, vol.9, pp.3375-3384, 2013.

G. Li-manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen et al., J. Chem. Theo. Comp, vol.10, pp.3669-3680, 2014.

R. K. Carlson, G. Li-manni, A. L. Sonnenberger, D. G. Truhlar, and L. Gagliardi, J. Chem. Theo. Comp, vol.11, pp.82-90, 2015.

W. Kohn and L. Sham, J. Phys. Rev, vol.140, pp.1133-1138, 1965.

L. Noodleman, J. Chem. Phys, vol.74, pp.5737-5743, 1981.

K. Yamaguchi, F. Jensen, A. Dorigo, and K. N. Houk, Chem. Phys. Lett, vol.149, pp.537-542, 1988.

C. J. Cramer and D. G. Truhlar, Phys. Chem. Chem. Phys, vol.11, pp.10757-10816, 2009.

S. Luo, B. Averkiev, K. R. Yang, X. F. Xu, and D. G. Truhlar, J. Chem. Theo. Comp, vol.10, pp.102-121, 2014.

F. Aquilante, T. K. Todorova, L. Gagliardi, T. B. Pedersen, and B. O. Roos, J. Chem. Phys, p.34113, 2009.

P. Farahani, D. Roca-sanjuán, F. Aquilante, J. Comp, and . Chem, , vol.35, pp.1609-1617, 2014.

F. Aquilante, P. Malmqvist, T. B. Pedersen, A. Ghosh, and B. O. Roos, J. Chem. Theory Comput, vol.4, pp.694-702, 2008.

J. Segarra-martí, D. Roca-sanjuán, M. Merchán, and R. Lindh, J. Chem. Phys, p.244309, 2012.

S. Vancoillie, M. G. Delcey, R. Lindh, V. Vysotskiy, P. Malmqvist et al., Journal of computational chemistry, vol.34, pp.1937-1948, 2013.

K. Andersson, Theor. Chim. Acta, vol.91, pp.31-46, 1995.

P. Pulay, Int. J. Quantum Chem, vol.111, pp.3273-3279, 2011.

H. Nakano, J. Nakatani, and K. Hirao, J. Chem. Phys, vol.114, p.1133, 2001.

H. Nakano, R. Uchiyama, and K. Hirao, J. Comput. Chem, vol.23, pp.1166-1175, 2002.

Y. Lei, Y. Wang, H. Han, Q. Song, B. Suo et al., J. of Chem. Phys, p.144102, 2012.

C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J. Malrieu, J. Chem. Phys, vol.114, p.10252, 2001.

C. Angeli, R. Cimiraglia, and J. Malrieu, Chem. Phys. Lett, vol.350, pp.297-305, 2001.

C. Angeli, R. Cimiraglia, and J. Malrieu, J. Chem. Phys, p.9138, 2002.

L. Roskop and M. S. Gordon, J. Chem. Phys, p.44101, 2011.

F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Phys, p.126, 2007.

M. R. Hestenes, Conjugate direction methods in optimization, 1980.
DOI : 10.1007/bfb0007220

J. R. Shewchuk, An introduction to the conjugate gradient method without the agonizing pain, 1994.

B. O. Roos, K. Andersson, M. P. Fülscher, P. Malmqvist, L. Serrano-andrés et al., M. Merchán Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy in Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, vol.XCIII, pp.219-332, 1996.
URL : https://hal.archives-ouvertes.fr/hal-00786878

V. Sauri, L. Serrano-andrés, A. R. Shahi, L. Gagliardi, S. Vancoillie et al., J. Chem. Theory Comput, vol.7, pp.153-168, 2011.

M. Reiher and A. Wolf, Relativistic Quantum Chemistry, 2015.

W. Kutzelnigg and W. Liu, J. Chem. Phys, p.241102, 2005.

W. Liu and D. Peng, J. Chem. Phys, p.44102, 2006.

D. Peng, W. Liu, Y. Xiao, and L. Cheng, J. Chem. Phys, p.127, 2007.

W. Liu and D. Peng, J. Chem. Phys, p.31104, 2009.

M. Barysz, A. J. Sadlej, and J. G. Snijders, Int. J. Quantum Chem, vol.65, pp.225-239, 1997.

M. Barysz and A. J. Sadlej, J. Chem. Phys, vol.116, pp.2696-2704, 2002.

D. K¸edzierak¸edziera and M. Barysz, Chem. Phys. Lett, vol.446, pp.176-181, 2007.

B. A. Hess, Phys. Rev. A, vol.33, pp.3742-3748, 1986.

A. Wolf, M. Reiher, and B. A. Hess, J. Chem. Phys, vol.117, pp.9215-9226, 2002.

M. Reiher and A. Wolf, J. Chem. Phys, vol.121, pp.2037-2047, 2004.

M. Reiher and A. Wolf, J. Chem. Phys, vol.121, pp.10945-10956, 2004.

A. Wolf and M. Reiher, J. Chem. Phys, vol.124, p.64102, 2006.

A. Wolf and M. Reiher, J. Chem. Phys, vol.124, p.64103, 2006.

M. Reiher and A. Wolf, Phys. Lett. A, vol.360, pp.603-607, 2007.

D. Peng and K. Hirao, J. Chem. Phys, p.44102, 2009.

P. Malmqvist, B. O. Roos, and B. Schimmelpfennig, Chem. Phys. Lett, vol.357, pp.230-240, 2002.

D. Peng and M. Reiher, J. Chem. Phys, vol.136, p.244108, 2012.

J. Seino and H. Nakai, J. Chem. Phys, vol.136, p.244102, 2012.

J. Seino and H. Nakai, J. Chem. Phys, vol.137, p.144101, 2012.

D. Peng, N. Middendorf, F. Weigend, and M. Reiher, J. Chem. Phys, p.184105, 2013.

B. O. Roos, R. Lindh, P. Malmqvist, V. Veryazov, and P. Widmark, J. Phys. Chem. A, p.2851, 2004.

B. O. Roos, R. Lindh, P. Malmqvist, V. Veryazov, and P. Widmark, J. Phys. Chem. A, p.6575, 2005.

R. Mastalerz, R. Lindh, and M. Reiher, Chem. Phys. Lett, vol.465, pp.157-164, 2008.

R. Mastalerz, P. Widmark, B. O. Roos, R. Lindh, and M. Reiher, J. Chem. Phys, p.144111, 2010.

D. Peng and M. Reiher, Theor. Chem. Acc, vol.131, p.1081, 2012.

R. Mastalerz, G. Barone, R. Lindh, and M. Reiher, J. Chem. Phys, p.74105, 2007.

E. J. Baerends, W. H. Schwarz, P. Schwerdtfeger, and J. G. Snijders, J. Phys. B: At. Mol. Phys, vol.23, pp.3225-3240, 1990.

F. Gendron, D. Páez-hernández, F. Notter, B. Pritchard, H. Bolvin et al., Chem. Eur. J, vol.20, pp.7994-8011, 2014.

F. Gendron, B. Pritchard, H. Bolvin, and J. Autschbach, Inorg. Chem, vol.53, pp.8577-8592, 2014.

F. Gendron and B. L. Guennic, J. Autschbach, vol.53, pp.13174-13187, 2014.

T. Zeng, D. G. Fedorov, M. W. Schmidt, and M. Klobukowski, J. Chem. Phys, 2011.

T. Zeng, D. G. Fedorov, M. W. Schmidt, and M. Klobukowski, J. Chem. Theory Comput, pp.2864-2875, 2011.

N. A. Siladke, K. R. Meihaus, J. W. Ziler, M. Fand, F. Furche et al., J. Am. Chem. Soc, vol.134, pp.1243-1249, 2012.

P. Malmqvist, B. O. Roos, and B. Schimmelpfennig, Chem. Phys. Lett, p.230, 2002.

L. F. Chibotaru and L. Ungur, J. Chem. Phys, p.64112, 2012.

L. F. Chibotaru, Ab Initio Methodology for Pseudospin Hamiltonians of Anisotropic Magnetic Complexes in, Adv. Chem. Phys, vol.153

L. F. Chibotaru and L. Ungur, Phys. Rev. Lett, vol.109, p.246403, 2012.

L. F. Chibotaru, L. Ungur, and A. Soncini, Angew. Chem. Int. Ed, vol.47, pp.4126-4129, 2008.

J. Luzon, K. Bernot, I. J. Hewitt, C. E. Anson, A. K. Powell et al., Phys. Rev. Lett, p.247205, 2008.

M. E. Boulon, G. Cucinotta, J. Luzon, C. Degl'innocenti, M. Perfetti et al., Angew. Chem. Int. Ed, vol.52, pp.350-354, 2013.

K. Bernot, J. Luzon, L. Bogani, M. Etienne, C. Sangregorio et al., J. Am. Chem. Soc, vol.131, pp.5573-5579, 2009.

T. T. Da-cunha, J. Jung, M. E. Boulon, G. Campo, F. Pointillart et al.,

O. Guennic, K. Cador, F. Bernot, S. Pineider, L. Golhen et al., J. Am. Chem. Soc, vol.135, pp.16332-16335, 2013.

L. Ungur and L. F. , Chibotaru Computational Modelling of the Magnetic Properties of Lanthanide Compounds in Lanthanides and Actinides in Molecular Magnetism, 2015.

H. L. Feltham, Y. Lan, F. Klöwer, L. Ungur, L. F. Chibotaru et al., Chem. Eur. J, vol.17, pp.4362-4365, 2011.

M. E. Boulon, G. Cucinotta, S. S. Liu, S. D. Jiang, L. Ungur et al., Chem. Eur. J, vol.19, pp.13726-13731, 2013.

L. Ungur and L. F. Chibotaru, Nat. Commun, 2015.

A. Abragam and B. Bleaney, Electron Paramagnetic Resonance of Transition Ions, 1970.

R. Marx, F. Moro, M. Dörfel, L. Ungur, M. Waters et al., Chem. Sci, vol.5, pp.3287-3293, 2014.

L. Ungur, J. J. Roy, I. Korobkov, M. Murugesu, and L. F. Chibotaru, Angew. Chem. Ind. Ed, vol.53, pp.4413-4417, 2014.

J. Liu, Y. Chen, Y. Zheng, W. Lin, L. Ungur et al., Chem. Sci, vol.4, pp.3310-3316, 2013.

N. F. Chilton, C. A. Goodwin, D. P. Mills, and R. E. Winpenny, Chem. Commun, vol.51, pp.101-103, 2015.

L. Ungur and L. F. Chibotaru, Phys. Chem. Chem. Phys, vol.13, 2011.

L. Ungur, M. Thewissen, J. Costes, W. Wernsdorfer, and L. F. Chibotaru, Inorg. Chem, vol.52, pp.6328-6337, 2013.

M. Shanmugam, C. Das, A. Upadhyay, S. Vaidya, S. K. Singh et al., Chem. Commun, 2015.

S. K. Singh, T. Gupta, and G. Rajaraman, Inorg. Chem, vol.53, pp.10835-10845, 2014.

W. C. Swope, J. Chem. Phys, p.637, 1982.

S. Nosé, Mol. Phys, vol.52, pp.255-268, 1984.

M. E. Tuckerman and G. J. Martyna, The J. Phys. Chem. B, vol.104, pp.159-178, 2000.

T. Vreven, F. Bernardi, M. Garavelli, M. Olivucci, M. A. Robb et al., J. Am. Chem. Soc, vol.119, pp.12687-12688, 1997.

O. Weingart, A. Migani, M. Olivucci, M. A. Robb, V. Buss et al., J. Phys. Chem. A, vol.108, pp.4685-4693, 2004.

G. Groenhof, M. Bouxin-cademartory, B. Hess, S. P. De, H. J. Visser et al., J. Am. Chem. Soc, vol.126, pp.4228-4233, 2004.

G. Groenhof, L. V. Schäfer, M. Boggio-pasqua, M. Goette, H. Grubmüller et al., J. Am. Chem. Soc, vol.129, pp.6812-6819, 2007.

G. Groenhof, M. Boggio-pasqua, L. V. Schäfer, M. A. Robb, and . Chapter, Computer Simulations of Photobiological Processes: The Effect of the Protein Environment in Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM

, Advances in Quantum Chemistry, Methods, vol.59, pp.181-212, 2010.

L. V. Schäfer, G. Groenhof, M. Boggio-pasqua, M. A. Robb, and H. Grubmüller, PLoS Computational Biology, p.4, 2008.

J. C. Tully, J. Chem. Phys, vol.93, pp.1061-1071, 1990.

S. Hammes-schiffer and J. C. Tully, J. Chem. Phys, vol.101, p.4657, 1994.

G. Granucci and M. Persico, J. Chem. Phys, p.134114, 2007.

S. Gozem, F. Melaccio, A. Valentini, M. Filatov, M. Huix-rotllant et al., J. Chem. Theo. Comp, vol.10, pp.3074-3084, 2014.

J. Léonard, I. Schapiro, J. Briand, S. Fusi, R. R. Paccani et al., Chem. Eur. J, vol.18, pp.15296-15304, 2012.

S. Gozem, F. Melaccio, H. L. Luk, S. Rinaldi, and M. Olivucci, Chem. Soc. Rev, vol.43, pp.4019-4055, 2014.

I. Schapiro and S. Ruhman, Biochimica et Biophysica Acta-Bioenergetics, vol.1837, pp.589-597, 2014.

P. Z. El-khoury, S. Joseph, I. Schapiro, S. Gozem, M. Olivucci et al., J. Phys. Chem. A, vol.117, pp.11271-11275, 2013.

S. Gozem, I. Schapiro, N. Ferré, and M. Olivucci, Science, vol.337, pp.1225-1233, 2012.

I. Schapiro, M. N. Ryazantsev, L. M. Frutos, N. Ferré, R. Lindh et al., J. Am. Chem. Soc, vol.133, pp.3354-3364, 2011.

G. Marchand, J. Eng, I. Schapiro, A. Valentini, L. M. Frutos et al., The J. Phys. Chem. Letters, vol.6, pp.599-604, 2015.

I. Schapiro, S. Fusi, M. Olivucci, T. Andruniów, S. Sasidharanpillai et al., The J. Phys. Chem. B, vol.118, p.25255466, 2014.

C. García-iriepa, M. Marazzi, F. Zapata, A. Valentini, D. Sampedro et al., J. Phys. Chem. Letters, vol.4, pp.1389-1396, 2013.

M. Manathunga, X. Yang, H. Luk, A. Valentini, L. M. Frutos et al., , 2015.

B. C. Garrett and D. G. , Truhlar The Coupling of Electronically Adiabatic States in Atomic and Molecular Collisions in Theory of Scattering: Papers in Honor of Henry Eyring, vol.6, pp.215-289, 1981.

V. Sidis, Diabatic Potential Energy Surfaces for Charge Transfer Processes in StateSelected and State-To-State Ion-Molecule Reaction Dynamics, Theory, vol.82, issue.2

, Advances in Chemical Physics, pp.73-134, 1992.

H. Nakamura and D. G. Truhlar, J. Chem. Phys, vol.117, pp.5576-5593, 2002.

H. Köppel, Diabatic Representation: Methods for the Construction of Diabatic Electronic States in Conical Intersections, vol.15, pp.175-204, 2004.

W. Eisfeld, O. Vieuxmaire, and A. Viel, J. Chem. Phys, p.224109, 2014.

C. E. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar, J. Chem. Phys, p.114104, 2014.

B. K. Kendrick, C. A. Mead, and D. G. Truhlar, Chem. Phys, vol.277, pp.31-41, 2002.

P. Malmqvist, Int. J. Quantum Chem, vol.30, pp.479-494, 1986.

P. Malmqvist and B. O. Roos, Chem. Phys. Lett, vol.155, pp.189-194, 1989.

B. O. Roos, P. R. Taylor, and P. E. Siegbahn, Chem. Phys, vol.48, pp.157-173, 1980.

K. Andersson and B. Roos, Chem. Phys. Lett, vol.191, pp.507-514, 1992.

H. Werner and W. Meyer, J. Chem. Phys, vol.74, pp.5802-5807, 1981.

R. J. Cave and M. D. Newton, Chem. Phys. Lett, vol.249, pp.15-19, 1996.

J. E. Subotnik, S. Yeganeh, R. J. Cave, and M. A. Ratner, J. Chem. Phys, p.244101, 2008.

J. E. Subotnik, R. J. Cave, R. P. Steele, and N. Shenvi, J. Chem. Phys, p.234102, 2009.

J. E. Subotnik, J. Vura-weis, A. J. Sodt, and M. A. Ratner, J. Phys. Chem. A, vol.114, pp.8665-8675, 2010.

H. Werner and W. Meyer, J. Chem. Phys, vol.74, pp.5794-5801, 1981.

T. H. Dunning, J. Chem. Phys, vol.90, pp.1007-1023, 1989.

S. Dapprich, I. Komáromi, K. S. Byun, K. Morokuma, and M. J. Frisch, Journal of Molecular Structure: THEOCHEM, pp.461-462, 1999.

P. Altoè, M. Stenta, A. Bottoni, and M. Garavelli, Theor. Chem. Acc, vol.118, p.219, 2007.

/. Contact and . Info,

D. Abramavicius, B. Palmieri, D. V. Voronine, F. Sanda, and S. Mukamel, Chem. Rev, vol.109, pp.2350-2408, 2009.

A. Nenov, I. Rivalta, G. Cerullo, S. Mukamel, and M. Garavelli, J. Phys. Chem Lett, vol.5, pp.767-771, 2014.

A. Nenov, S. Beccara, I. Rivalta, G. Cerullo, S. Mukamel et al., Chem. Phys. Chem, vol.15, pp.3282-3290, 2014.

A. Nenov, A. Giussani, J. Segarra-martí, V. K. Jaiswal, I. Rivalta et al., J. Chem. Phys, p.212443, 2015.

A. Nenov, J. Segarra-martí, A. Giussani, I. Conti, I. Rivalta et al., Farad. Discuss, vol.177, pp.345-362, 2015.

S. Mukamel, Principles of Nonlinear Optics and Spectroscopy, 1995.

S. Keller, K. Boguslawski, T. Janowski, M. Reiher, and P. Pulay, J. Chem. Phys, p.244104, 2015.

A. Nenov, A. Giussani, B. P. Fingerhut, I. Rivalta, E. Dumont et al., Phys. Chem. Chem. Phys, 2015.

I. Rivalta, A. Nenov, O. Weingart, G. Cerullo, M. Garavelli et al., J. Chem. Phys. B, vol.118, pp.8396-8405, 2014.

I. Rivalta, A. Nenov, and M. Garavelli, Phys. Chem. Chem. Phys, vol.16, pp.16865-16879, 2014.

D. Polli, I. Rivalta, A. Nenov, O. Weingart, G. M. et al., Photochem. Photobiol. Sci, vol.14, pp.213-228, 2015.

H. Koch, T. B. Pedersen, and A. Sánchez-de-merás, J. Chem. Phys, vol.118, pp.9481-9484, 2003.

T. B. Pedersen, F. Aquilante, and R. Lindh, Theoretical Chemistry Accounts, vol.124, pp.1-10, 2009.

F. Aquilante, L. Boman, J. Boström, H. Koch, T. B. Pedersen et al., Lindh Cholesky decomposition techniques in electronic structure theory in Challenges and Advances in Computational Chemistry and Physics, vol.13, pp.301-344, 2011.
DOI : 10.1007/978-90-481-2853-2_13
URL : http://uu.diva-portal.org/smash/get/diva2:396223/FULLTEXT01

D. W. O'neal and J. Simons, Int. J. Quantum Chem, vol.36, pp.673-688, 1989.

F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Phys, p.126, 2007.

F. Aquilante, T. B. Pedersen, B. O. Roos, A. Sánchez-de-merás, and H. Koch, J. Chem. Phys, p.24113, 2008.

J. Boström, F. Aquilante, T. B. Pedersen, and R. Lindh, Journal of Chemical Theory and Computation, vol.5, pp.1545-1553, 2009.

J. Boström, M. G. Delcey, F. Aquilante, L. Serrano-andrés, T. B. Pedersen et al., Journal of Chemical Theory and Computation, vol.6, pp.747-754, 2010.

J. Boström, M. Pito?ák, F. Aquilante, P. Neogrády, T. B. Pedersen et al., J. Chem. Theory Comput, vol.8, pp.1921-1928, 2012.

F. Aquilante, R. Lindh, and T. B. Pedersen, J. Chem. Phys, p.34106, 2008.

F. Aquilante, R. Lindh, and T. B. Pedersen, J. Chem. Phys, p.114107, 2007.

F. Aquilante, L. Gagliardi, T. B. Pedersen, and R. Lindh, J. Chem. Phys, p.154107, 2009.

J. Boström, F. Aquilante, T. B. Pedersen, and R. Lindh, J. Chem. Theory Comput, vol.9, pp.204-212, 2013.

J. Boström, V. Veryazov, F. Aquilante, T. B. Pedersen, and R. Lindh, International Journal of Quantum Chemistry, vol.114, pp.321-327, 2014.

F. Aquilante, T. B. Pedersen, H. Koch, and A. Sánchez-de-merás, J. Chem. Phys, p.174101, 2006.

M. G. Delcey, L. Freitag, T. B. Pedersen, F. Aquilante, R. Lindh et al., J. Chem. Phys, p.174103, 2014.

M. G. Delcey, T. B. Pedersen, F. Aquilante, and R. Lindh, J. Chem. Phys, p.44110, 2015.

L. D. Vico, M. Olivucci, and R. Lindh, J. Chem. Theory Comput, vol.1, pp.1029-1037, 2005.

P. Jure?ka, J. ?poner, J. ?erný, and P. Hobza, Phys. Chem. Chem. Phys, vol.8, 1985.

M. Stenrup, R. Lindh, I. Fdez, and . Galván, J. Comput. Chem, vol.36, pp.1698-1708, 2015.

V. P. Vysotskiy, J. Boström, and V. Veryazov, J. Comput. Chem, vol.34, pp.2657-2665, 2013.

J. Nieplocha, B. Palmer, V. Tipparaju, M. Krishnan, H. Trease et al., International Journal of High Performance Computing Applications, vol.20, pp.203-231, 2006.

V. Vysotskiy and V. Veryazov, , 2015.

. Nvidia, , 2015.

H. Lischka, T. Müller, P. G. Szalay, I. Shavitt, R. M. Pitzer et al., WIREs Comp. Mol. Sci, 2011.

M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci et al., WIREs Comp. Mol. Sci, 2014.

M. Richter, P. Marquetand, J. Gonzalez-vazquez, I. Sola, and L. Gonzalez, J. Chem. Theory Comput, vol.7, pp.1253-1258, 2011.

S. Yabushita, Z. Zhang, and R. M. Pitzer, J. Phys. Chem. A, p.5791, 1999.

H. Lischka, R. Shepard, R. M. Pitzer, I. Shavitt, M. Dallos et al.,

S. Kedziora, Z. Yabushita, and . Zhang, Phys. Chem. Chem. Phys, vol.3, p.664, 2001.

S. Mai, T. Müller, F. Plasser, P. Marquetand, H. Lischka et al., J. Chem. Phys, p.74105, 2014.

S. A. Wolf, D. D. Awschalom, R. A. Buhrman, J. M. Daughton, S. Molna et al., Science, vol.294, pp.1488-1495, 2001.

C. L. Kane and E. J. Mele, Phys. Rev. Lett, p.226801, 2005.

C. Weeks, J. Hu, J. Alicea, M. Franz, and R. Wu, Phys. Rev. X, 2011.

R. M. Pitzer and N. W. Winter, J. Phys. Chem, p.3061, 1988.

R. M. Pitzer and N. W. Winter, Int. J. Quantum Chem, p.773, 1991.

D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys, p.227, 2005.

J. Sugar and A. Musgrove, J. Phys. Chem. Ref. Data, vol.19, p.527, 1990.

K. A. Peterson and C. Puzzarini, Theor. Chem. Acc, vol.114, pp.283-296, 2005.

J. P. Doering, J. Chem. Phys, p.2866, 1969.

S. Horn, F. Plasser, T. Müller, F. Libisch, J. Burgdörfer et al., Theor. Chim. Acta, p.1511, 2014.

F. Plasser, H. Pasalic, M. H. Gerzabek, F. Libisch, R. Reiter et al., Angew. Chem. Int. Ed, vol.52, p.2581, 2013.