Anisotropic Magnetic Spin Interactions of Transition Metal …
61
19. Siegbahn PEM (2009) Structures and energetics for O 2 formation in photosystem II. Acc Chem
Res 42:1871–1880
20. Griffith JS (1960) Some investigations in the theory of open-shell ions.1 the spin-hamiltonian.
Mol Physics 3:79–89
21. Abragam A, Pryce MHL (1951) Theory of the nuclear hyperfine structure of paramagnetic
resonance spectra in crystals. Proc R Soc London Ser Math Phys Sci 205:135–153
22. Harriman JE (1978) Theoretical foundations of electron spin resonance. Academic Press, New
York
23. Patchkovskii S, Schreckenbach G (2004) Calculation of EPR g-tensors with density functional
theory. In: Kaupp M, Bühl M, Malkin VG (eds) Calculation of NMR and EPR parameters
24. Autschbach J (2010) Relativistic effects on magnetic resonance parameters and other properties
of inorganic molecules and metal complexes. In: Barysz M, Ishikawa Y (eds) Relativistic
methods for chemists. Springer, Netherlands, Amsterdam, pp 521–598
25. Reiher M, Wolf A (2015) Relativistic quantum chemistry. Wiley, Weinheim
26. Dyall KG (1997) Interfacing relativistic and nonrelativistic methods. I. Normalized elimination
of the small component in the modified dirac equation. J Chem Phys 106:9618–9626
27. Dyall KG (1994) An exact separation of the spin-free and spin-dependent terms of the dirac—
coulomb–breit hamiltonian. J Chem Phys 100:2118–2127
28. Kaupp M, Bühl M, Malkin VG (2004) Calculation of NMR and EPR parameters. Wiley,
Weinheim
29. Autschbach J (2010) Relativistic effects on magnetic resonance parameters and other properties
of inorganic molecules and metal complexes, pp 521–598
30. Neese F (2017) Quantum chemistry and EPR parameters. In: Harris RK, Wasylishen RL (eds)
eMagRes
31. Neese F (2009) Prediction of molecular properties and molecular spectroscopy with density functional theory: from fundamental theory to exchange-coupling. Coord Chem Rev
253:526–563
32. Neese F, Solomon EI (2002) Interpretation and calculation of spin-hamiltonian parameters in
transition metal complexes. In: Miller JS, Drillon M (eds) Magnetism: molecules to materials
IV. Wiley, Weinheim, pp 345–466
33. te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG,
Ziegler T (2001) Chemistry with ADF. J Comput Chem 22:931–967
34. Baerends EJ, Ziegler T, Atkins AJ, Autschbach J, Bashford D, Baseggio O, Brces, A, Bickelhaupt FM, Bo C, Boerritger PM, Cavallo L, Daul C, Chong DP, Chulhai DV, Deng L, Dickson
RM, Dieterich JM, Ellis DE, van Faassen M, Ghysels A, Giammona A, van Gisbergen SJA,
Goez A, Gtz AW, Gusarov S, Harris FE, van den Hoek P, Hu Z, Jacob CR, Jacobsen H, Jensen
L, Joubert L, Kaminski JW, van Kessel G, Knig C, Kootstra F, Kovalenko A, Krykunov M,
van Lenthe E, McCormack DA, Michalak A, Mitoraj M, Morton SM, Neugebauer J, Nicu VP,
Noodleman L, Osinga VP, Patchkovskii S, Pavanello M, Peeples CA, Philipsen PHT, Post D,
Pye CC, Ramanantoanina H, Ramos P, Ravenek W, Rodrguez JI, Ros P, Rger R, Schipper PRT,
Schlns D, van Schoot H, Schreckenbach G, Seldenthuis JS, Seth M, Snijders JG, Sol ADF
(2017) SCM, theoretical chemistry. Vrije Universiteit, Amsterdam, The Netherlands. https://
www.scm.com
35. Neese F (2011) The ORCA program system. Wiley Interdiscip Rev Comput Mol Sci 2:73–78
36. Neese F (2017) Software update: the ORCA program system, version 4.0. Wiley Interdiscip
Rev Comput Mol Sci 8: e1327
37. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Petersson GA, Nakatsuji H, Li X, Caricato M, Marenich AV, Bloino J, Janesko BG,
Gomperts R, Mennucci B, Hratchian HP, Ortiz JV, Izmaylov AF, Sonnenberg JL, Williams,
Ding F, Lipparini F, Egidi F, Goings J, Peng B, Petrone A, Henderson T., Ranasinghe D,
Zakrzewski VG, Gao J, Rega N, Zheng G, Liang W, Hada M, Ehara M, Toyota K, Fukuda
R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Throssell K,
Montgomery Jr, JA, Peralta JE, Ogliaro F, Bearpark MJ, Heyd JJ, Brothers EN, Kudin KN,
Staroverov VN, Keith TA, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC,
61
19. Siegbahn PEM (2009) Structures and energetics for O 2 formation in photosystem II. Acc Chem
Res 42:1871–1880
20. Griffith JS (1960) Some investigations in the theory of open-shell ions.1 the spin-hamiltonian.
Mol Physics 3:79–89
21. Abragam A, Pryce MHL (1951) Theory of the nuclear hyperfine structure of paramagnetic
resonance spectra in crystals. Proc R Soc London Ser Math Phys Sci 205:135–153
22. Harriman JE (1978) Theoretical foundations of electron spin resonance. Academic Press, New
York
23. Patchkovskii S, Schreckenbach G (2004) Calculation of EPR g-tensors with density functional
theory. In: Kaupp M, Bühl M, Malkin VG (eds) Calculation of NMR and EPR parameters
24. Autschbach J (2010) Relativistic effects on magnetic resonance parameters and other properties
of inorganic molecules and metal complexes. In: Barysz M, Ishikawa Y (eds) Relativistic
methods for chemists. Springer, Netherlands, Amsterdam, pp 521–598
25. Reiher M, Wolf A (2015) Relativistic quantum chemistry. Wiley, Weinheim
26. Dyall KG (1997) Interfacing relativistic and nonrelativistic methods. I. Normalized elimination
of the small component in the modified dirac equation. J Chem Phys 106:9618–9626
27. Dyall KG (1994) An exact separation of the spin-free and spin-dependent terms of the dirac—
coulomb–breit hamiltonian. J Chem Phys 100:2118–2127
28. Kaupp M, Bühl M, Malkin VG (2004) Calculation of NMR and EPR parameters. Wiley,
Weinheim
29. Autschbach J (2010) Relativistic effects on magnetic resonance parameters and other properties
of inorganic molecules and metal complexes, pp 521–598
30. Neese F (2017) Quantum chemistry and EPR parameters. In: Harris RK, Wasylishen RL (eds)
eMagRes
31. Neese F (2009) Prediction of molecular properties and molecular spectroscopy with density functional theory: from fundamental theory to exchange-coupling. Coord Chem Rev
253:526–563
32. Neese F, Solomon EI (2002) Interpretation and calculation of spin-hamiltonian parameters in
transition metal complexes. In: Miller JS, Drillon M (eds) Magnetism: molecules to materials
IV. Wiley, Weinheim, pp 345–466
33. te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG,
Ziegler T (2001) Chemistry with ADF. J Comput Chem 22:931–967
34. Baerends EJ, Ziegler T, Atkins AJ, Autschbach J, Bashford D, Baseggio O, Brces, A, Bickelhaupt FM, Bo C, Boerritger PM, Cavallo L, Daul C, Chong DP, Chulhai DV, Deng L, Dickson
RM, Dieterich JM, Ellis DE, van Faassen M, Ghysels A, Giammona A, van Gisbergen SJA,
Goez A, Gtz AW, Gusarov S, Harris FE, van den Hoek P, Hu Z, Jacob CR, Jacobsen H, Jensen
L, Joubert L, Kaminski JW, van Kessel G, Knig C, Kootstra F, Kovalenko A, Krykunov M,
van Lenthe E, McCormack DA, Michalak A, Mitoraj M, Morton SM, Neugebauer J, Nicu VP,
Noodleman L, Osinga VP, Patchkovskii S, Pavanello M, Peeples CA, Philipsen PHT, Post D,
Pye CC, Ramanantoanina H, Ramos P, Ravenek W, Rodrguez JI, Ros P, Rger R, Schipper PRT,
Schlns D, van Schoot H, Schreckenbach G, Seldenthuis JS, Seth M, Snijders JG, Sol ADF
(2017) SCM, theoretical chemistry. Vrije Universiteit, Amsterdam, The Netherlands. https://
www.scm.com
35. Neese F (2011) The ORCA program system. Wiley Interdiscip Rev Comput Mol Sci 2:73–78
36. Neese F (2017) Software update: the ORCA program system, version 4.0. Wiley Interdiscip
Rev Comput Mol Sci 8: e1327
37. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G,
Barone V, Petersson GA, Nakatsuji H, Li X, Caricato M, Marenich AV, Bloino J, Janesko BG,
Gomperts R, Mennucci B, Hratchian HP, Ortiz JV, Izmaylov AF, Sonnenberg JL, Williams,
Ding F, Lipparini F, Egidi F, Goings J, Peng B, Petrone A, Henderson T., Ranasinghe D,
Zakrzewski VG, Gao J, Rega N, Zheng G, Liang W, Hada M, Ehara M, Toyota K, Fukuda
R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Throssell K,
Montgomery Jr, JA, Peralta JE, Ogliaro F, Bearpark MJ, Heyd JJ, Brothers EN, Kudin KN,
Staroverov VN, Keith TA, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC,