118
V. Krewald and D. A. Pantazis
38. Pantazis DA, Orio M, Petrenko T, Zein S, Lubitz W, Messinger J, Neese F (2009) Phys Chem
Chem Phys 11:6788–6798
39. Shoji M, Koizumi K, Kitagawa Y, Kawakami T, Yamanaka S, Okumura M, Yamaguchi K
(2006) Chem Phys Lett 432:343–347
40. Desplanches C, Ruiz E, Alvarez S (2003) Eur J Inorg Chem 2003:1756–1760
41. Hubner O, Fink K, Klopper W (2007) Phys Chem Chem Phys 9:1911–1920
42. Coulaud E, Malrieu J-P, Guihéry N, Ferré N (2013) J Chem Theory Comput 9:3429–3436
43. Gutierrez L, Alzuet G, Real JA, Cano J, Borrás J, Castiñeiras A (2000) Inorg Chem
39:3608–3614
44. Rodríguez-Fortea A, Alemany P, Alvarez S, Ruiz E (2001) Chem Eur J 7:627–637
45. Pantazis DA, Krewald V, Orio M, Neese F (2010) Dalton Trans 39:4959–4967
46. Coulaud E, Guihéry N, Malrieu J-P, Hagebaum-Reignier D, Siri D, Ferré N (2012) J Chem
Phys 137:114106
47. Krewald V, Neese F, Pantazis DA (2013) J Am Chem Soc 135:5726–5739
48. Orio M, Pantazis DA, Petrenko T, Neese F (2009) Inorg Chem 48:7251–7260
49. Ciofini I, Daul CA (2003) Coord Chem Rev 238–239:187–209
50. Bencini A, Totti F (2009) J Chem Theory Comput 5:144–154
51. Ruiz E (2004) Struct Bond 113:91–102
52. Comba P, Hausberg S, Martin B (2009) J Phys Chem A 113:6751–6755
53. Illas F, Moreira IDPR, Bofill JM, Filatov M (2004) Phys Rev B 70:132414
54. Illas F, Moreira IDPR, Bofill JM, Filatov M (2006) Theor Chem Acc 116:587–597
55. Zein S, Poor Kalhor M, Chibotaru LF, Chermette H (2009) J Chem Phys 131:224316
56. Neese F (2006) J Biol Inorg Chem 11:702–711
57. Amos AT, Hall GG (1961) Proc R Soc Lond A 263:483–493
58. Malmqvist P-Å, Roos BO (1989) Chem Phys Lett 155:189–194
59. Roos BO, Taylor PR, Siegbahn PEM (1980) Chem Phys 48:157–173
60. Andersson K, Roos BO (1992) Chem Phys Lett 191:507–514
61. Pierloot K, Persson BJ, Roos BO (1995) J Phys Chem 99:3465–3472
62. Andersson K, Malmqvist PA, Roos BO, Sadlej AJ, Wolinski K (1990) J Phys Chem
94:5483–5488
63. Finley J, Malmqvist P-Å, Roos BO, Serrano-Andrés L (1998) Chem Phys Lett 288:299–306
64. Angeli C, Cimiraglia R, Evangelisti S, Leininger T, Malrieu JP (2001) J Chem Phys
114:10252–10264
65. Angeli C, Cimiraglia R, Malrieu J-P (2002) J Chem Phys 117:9138–9153
66. Miralles J, Daudey JP, Caballol R (1992) Chem Phys Lett 198:555–562
67. Miralles J, Castell O, Caballol R, Malrieu JP (1993) Chem Phys 172:33–43
68. Castell O, Caballol R (1999) Inorg Chem 38:668–673
69. Calzado CJ, Cabrero J, Malrieu JP, Caballol R (2002) J Chem Phys 116:2728–2747
70. Calzado CJ, Cabrero J, Malrieu JP, Caballol R (2002) J Chem Phys 116:3985–4000
71. Calzado CJ, Angeli C, Taratiel D, Caballol R, Malrieu JP (2009) J Chem Phys 131:044327
72. Queralt N, Taratiel D, de Graaf C, Caballol R, Cimiraglia R, Angeli C (2008) J Comput Chem
29:994–1003
73. Olsen J, Roos BO, Jørgensen P, Jensen HJA (1988) J Chem Phys 89:2185–2192
74. Malmqvist PA, Rendell A, Roos BO (1990) J Phys Chem 94:5477–5482
75. Ma D, Li Manni G, Gagliardi L (2011) J Chem Phys 135:044128
76. Li Manni G, Aquilante F, Gagliardi L (2011) J Chem Phys 134:034114
77. Li Manni G, Ma D, Aquilante F, Olsen J, Gagliardi L (2013) J Chem Theory Comput
9:3375–3384
78. Thomas RE, Sun Q, Alavi A, Booth GH (2015) J Chem Theory Comput 11:5316–5325
79. Li Manni G, Smart SD, Alavi A (2016) J Chem Theory Comput 12:1245–1258
80. Moritz G, Hess BA, Reiher M (2005) J Chem Phys 122:024107
81. Zgid D, Nooijen M (2008) J Chem Phys 128:014107
82. Chan GKL, Sharma S (2011) Annu Rev Phys Chem 62:465–481
83. Boguslawski K, Tecmer P, Legeza Ö, Reiher M (2012) J Phys Chem Lett 3:3129–3135
V. Krewald and D. A. Pantazis
38. Pantazis DA, Orio M, Petrenko T, Zein S, Lubitz W, Messinger J, Neese F (2009) Phys Chem
Chem Phys 11:6788–6798
39. Shoji M, Koizumi K, Kitagawa Y, Kawakami T, Yamanaka S, Okumura M, Yamaguchi K
(2006) Chem Phys Lett 432:343–347
40. Desplanches C, Ruiz E, Alvarez S (2003) Eur J Inorg Chem 2003:1756–1760
41. Hubner O, Fink K, Klopper W (2007) Phys Chem Chem Phys 9:1911–1920
42. Coulaud E, Malrieu J-P, Guihéry N, Ferré N (2013) J Chem Theory Comput 9:3429–3436
43. Gutierrez L, Alzuet G, Real JA, Cano J, Borrás J, Castiñeiras A (2000) Inorg Chem
39:3608–3614
44. Rodríguez-Fortea A, Alemany P, Alvarez S, Ruiz E (2001) Chem Eur J 7:627–637
45. Pantazis DA, Krewald V, Orio M, Neese F (2010) Dalton Trans 39:4959–4967
46. Coulaud E, Guihéry N, Malrieu J-P, Hagebaum-Reignier D, Siri D, Ferré N (2012) J Chem
Phys 137:114106
47. Krewald V, Neese F, Pantazis DA (2013) J Am Chem Soc 135:5726–5739
48. Orio M, Pantazis DA, Petrenko T, Neese F (2009) Inorg Chem 48:7251–7260
49. Ciofini I, Daul CA (2003) Coord Chem Rev 238–239:187–209
50. Bencini A, Totti F (2009) J Chem Theory Comput 5:144–154
51. Ruiz E (2004) Struct Bond 113:91–102
52. Comba P, Hausberg S, Martin B (2009) J Phys Chem A 113:6751–6755
53. Illas F, Moreira IDPR, Bofill JM, Filatov M (2004) Phys Rev B 70:132414
54. Illas F, Moreira IDPR, Bofill JM, Filatov M (2006) Theor Chem Acc 116:587–597
55. Zein S, Poor Kalhor M, Chibotaru LF, Chermette H (2009) J Chem Phys 131:224316
56. Neese F (2006) J Biol Inorg Chem 11:702–711
57. Amos AT, Hall GG (1961) Proc R Soc Lond A 263:483–493
58. Malmqvist P-Å, Roos BO (1989) Chem Phys Lett 155:189–194
59. Roos BO, Taylor PR, Siegbahn PEM (1980) Chem Phys 48:157–173
60. Andersson K, Roos BO (1992) Chem Phys Lett 191:507–514
61. Pierloot K, Persson BJ, Roos BO (1995) J Phys Chem 99:3465–3472
62. Andersson K, Malmqvist PA, Roos BO, Sadlej AJ, Wolinski K (1990) J Phys Chem
94:5483–5488
63. Finley J, Malmqvist P-Å, Roos BO, Serrano-Andrés L (1998) Chem Phys Lett 288:299–306
64. Angeli C, Cimiraglia R, Evangelisti S, Leininger T, Malrieu JP (2001) J Chem Phys
114:10252–10264
65. Angeli C, Cimiraglia R, Malrieu J-P (2002) J Chem Phys 117:9138–9153
66. Miralles J, Daudey JP, Caballol R (1992) Chem Phys Lett 198:555–562
67. Miralles J, Castell O, Caballol R, Malrieu JP (1993) Chem Phys 172:33–43
68. Castell O, Caballol R (1999) Inorg Chem 38:668–673
69. Calzado CJ, Cabrero J, Malrieu JP, Caballol R (2002) J Chem Phys 116:2728–2747
70. Calzado CJ, Cabrero J, Malrieu JP, Caballol R (2002) J Chem Phys 116:3985–4000
71. Calzado CJ, Angeli C, Taratiel D, Caballol R, Malrieu JP (2009) J Chem Phys 131:044327
72. Queralt N, Taratiel D, de Graaf C, Caballol R, Cimiraglia R, Angeli C (2008) J Comput Chem
29:994–1003
73. Olsen J, Roos BO, Jørgensen P, Jensen HJA (1988) J Chem Phys 89:2185–2192
74. Malmqvist PA, Rendell A, Roos BO (1990) J Phys Chem 94:5477–5482
75. Ma D, Li Manni G, Gagliardi L (2011) J Chem Phys 135:044128
76. Li Manni G, Aquilante F, Gagliardi L (2011) J Chem Phys 134:034114
77. Li Manni G, Ma D, Aquilante F, Olsen J, Gagliardi L (2013) J Chem Theory Comput
9:3375–3384
78. Thomas RE, Sun Q, Alavi A, Booth GH (2015) J Chem Theory Comput 11:5316–5325
79. Li Manni G, Smart SD, Alavi A (2016) J Chem Theory Comput 12:1245–1258
80. Moritz G, Hess BA, Reiher M (2005) J Chem Phys 122:024107
81. Zgid D, Nooijen M (2008) J Chem Phys 128:014107
82. Chan GKL, Sharma S (2011) Annu Rev Phys Chem 62:465–481
83. Boguslawski K, Tecmer P, Legeza Ö, Reiher M (2012) J Phys Chem Lett 3:3129–3135