40
T. Yanai
6. Dinan J, Balaji P, Hammond JR, Krishnamoorthy S, Tipparaju V (2012) Supporting the global
arrays pgas model using mpi one-sided communication. In: 2012 IEEE 26th International
Parallel and Distributed Processing Symposium, pp 739–750
7. Finley J, Malmqvist PÅ, Roos BO, Serrano-Andrés L (1998) The multi-state caspt2 method.
Chem Phys Lett 288(2–4):299–306
8. Forsberg N, Malmqvist PÅ (1997) Multiconfiguration perturbation theory with imaginary level
shift. Chem Phys Lett 274(1):196–204
9. Ghigo G, Roos BO, Malmqvist PÅ (2004) A modified definition of the zeroth-order hamiltonian
in multiconfigurational perturbation theory (caspt2). Chem Phys Lett 396(1):142–149
10. Granovsky AA (2011) Extended multi-configuration quasi-degenerate perturbation theory: the
new approach to multi-state multi-reference perturbation theory. J Chem Phys 134(21):214113
11. Guo S, Watson MA, Hu W, Sun Q, Chan GKL (2016) N-electron valence state perturbation
theory based on a density matrix renormalization group reference function, with applications to
the chromium dimer and a trimer model of poly(p-phenylenevinylene). J Chem Theory Comput
12(4):1583–1591
12. Irie M, Lifka T, Kobatake S, Kato N (2000) Photochromism of 1,2-bis(2-methyl-5-phenyl-3thienyl)perfluorocyclopentene in a single-crystalline phase. J Am Chem Soc 122(20):4871–
4876
13. Irie M, Fukaminato T, Matsuda K, Kobatake S (2014) Photochromism of diarylethene
molecules and crystals: memories, switches, and actuators. Chem Rev 114(24):12174–12277
14. Kobayashi Y, Okajima H, Sotome H, Yanai T, Mutoh K, Yoneda Y, Shigeta Y, Sakamoto A,
Miyasaka H, Abe J (2017) Direct observation of the ultrafast evolution of open-shell biradical
in photochromic radical dimer. J Am Chem Soc 139(18):6382–6389
15. Kurashige Y, Yanai T (2011) Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study
of chromium dimer. J Chem Phys 135(9):094104
16. Kurashige Y, Chalupský J, Lan TN, Yanai T (2014) Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from
density matrix renormalization group. J Chem Phys 141(17):174111
17. Nakano H (1993) Mcscf reference quasidegenerate perturbation theory with epstein-nesbet
partitioning. Chem Phys Lett 207(4):372–378
18. Nakano H (1993) Quasidegenerate perturbation theory with multiconfigurational selfconsistent-field reference functions. J Chem Phys 99(10):7983–7992
19. Nieplocha J, Palmer B, Tipparaju V, Krishnan M, Trease H, Aprà E (2006) Advances, applications and performance of the global arrays shared memory programming toolkit. Int J High
Perform Comput Appl 20(2):203–231
20. Piard J, Ishibashi Y, Saito H, Métivier R, Nakatani K, Gavrel G, Yu P, Miyasaka H (2012)
Multiphoton-gated cycloreversion reaction of a photochromic 1,2-bis(thiazolyl) perfluorocyclopentene diarylethene derivative. J Photochem Photobiol A 234:57–65 (in honour of Monique
M. Martin)
21. Roos BO (1987) The complete active space self-consistent field method and its applications in
electronic structure calculations. Adv Chem Phys 69:399–445
22. Ruedenberg K, Schmidt M, Gilbert M, Elbert S (1982) Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model. Chem Phys 71(1):41–49
23. Saitow M, Kurashige Y, Yanai T (2013) Multireference configuration interaction theory using
cumulant reconstruction with internal contraction of density matrix renormalization group
wave function. J Chem Phys 139(4):044118
24. Saitow M, Kurashige Y, Yanai T (2015) Fully internally contracted multireference configuration
interaction theory using density matrix renormalization group: A reduced-scaling implementation derived by computer-aided tensor factorization. J Chem Theory Comput 11(11):5120–5131
25. Shimizu RY, Yanai T, Kurashige Y, Yokogawa D (2018) Electronically excited solute described
by rism approach coupled with multireference perturbation theory: vertical excitation energies
of bioimaging probes. J Chem Theory Comput 14(11):5673–5679
T. Yanai
6. Dinan J, Balaji P, Hammond JR, Krishnamoorthy S, Tipparaju V (2012) Supporting the global
arrays pgas model using mpi one-sided communication. In: 2012 IEEE 26th International
Parallel and Distributed Processing Symposium, pp 739–750
7. Finley J, Malmqvist PÅ, Roos BO, Serrano-Andrés L (1998) The multi-state caspt2 method.
Chem Phys Lett 288(2–4):299–306
8. Forsberg N, Malmqvist PÅ (1997) Multiconfiguration perturbation theory with imaginary level
shift. Chem Phys Lett 274(1):196–204
9. Ghigo G, Roos BO, Malmqvist PÅ (2004) A modified definition of the zeroth-order hamiltonian
in multiconfigurational perturbation theory (caspt2). Chem Phys Lett 396(1):142–149
10. Granovsky AA (2011) Extended multi-configuration quasi-degenerate perturbation theory: the
new approach to multi-state multi-reference perturbation theory. J Chem Phys 134(21):214113
11. Guo S, Watson MA, Hu W, Sun Q, Chan GKL (2016) N-electron valence state perturbation
theory based on a density matrix renormalization group reference function, with applications to
the chromium dimer and a trimer model of poly(p-phenylenevinylene). J Chem Theory Comput
12(4):1583–1591
12. Irie M, Lifka T, Kobatake S, Kato N (2000) Photochromism of 1,2-bis(2-methyl-5-phenyl-3thienyl)perfluorocyclopentene in a single-crystalline phase. J Am Chem Soc 122(20):4871–
4876
13. Irie M, Fukaminato T, Matsuda K, Kobatake S (2014) Photochromism of diarylethene
molecules and crystals: memories, switches, and actuators. Chem Rev 114(24):12174–12277
14. Kobayashi Y, Okajima H, Sotome H, Yanai T, Mutoh K, Yoneda Y, Shigeta Y, Sakamoto A,
Miyasaka H, Abe J (2017) Direct observation of the ultrafast evolution of open-shell biradical
in photochromic radical dimer. J Am Chem Soc 139(18):6382–6389
15. Kurashige Y, Yanai T (2011) Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study
of chromium dimer. J Chem Phys 135(9):094104
16. Kurashige Y, Chalupský J, Lan TN, Yanai T (2014) Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from
density matrix renormalization group. J Chem Phys 141(17):174111
17. Nakano H (1993) Mcscf reference quasidegenerate perturbation theory with epstein-nesbet
partitioning. Chem Phys Lett 207(4):372–378
18. Nakano H (1993) Quasidegenerate perturbation theory with multiconfigurational selfconsistent-field reference functions. J Chem Phys 99(10):7983–7992
19. Nieplocha J, Palmer B, Tipparaju V, Krishnan M, Trease H, Aprà E (2006) Advances, applications and performance of the global arrays shared memory programming toolkit. Int J High
Perform Comput Appl 20(2):203–231
20. Piard J, Ishibashi Y, Saito H, Métivier R, Nakatani K, Gavrel G, Yu P, Miyasaka H (2012)
Multiphoton-gated cycloreversion reaction of a photochromic 1,2-bis(thiazolyl) perfluorocyclopentene diarylethene derivative. J Photochem Photobiol A 234:57–65 (in honour of Monique
M. Martin)
21. Roos BO (1987) The complete active space self-consistent field method and its applications in
electronic structure calculations. Adv Chem Phys 69:399–445
22. Ruedenberg K, Schmidt M, Gilbert M, Elbert S (1982) Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model. Chem Phys 71(1):41–49
23. Saitow M, Kurashige Y, Yanai T (2013) Multireference configuration interaction theory using
cumulant reconstruction with internal contraction of density matrix renormalization group
wave function. J Chem Phys 139(4):044118
24. Saitow M, Kurashige Y, Yanai T (2015) Fully internally contracted multireference configuration
interaction theory using density matrix renormalization group: A reduced-scaling implementation derived by computer-aided tensor factorization. J Chem Theory Comput 11(11):5120–5131
25. Shimizu RY, Yanai T, Kurashige Y, Yokogawa D (2018) Electronically excited solute described
by rism approach coupled with multireference perturbation theory: vertical excitation energies
of bioimaging probes. J Chem Theory Comput 14(11):5673–5679