156
A. Łachma´ nska et al.
67. Ingram KIM, Kaltsoyannis N, Gaunt AJ, Neu MP (2007) Covalency in the f-elementchalcogen bond computational studies of [M(N(EPH 2 ) 2 ) 3 ] (M = La, U, Pu; E = O, S, Se,
Te). J Alloys Compd 444–445:369–375
68. Ingram KIM, Tassell MJ, Gaunt AJ, Kaltsoyannis N (2008) Covalency in the f elementchalcogen bond. Computational studies of M[N(EPR 2 ) 2 ] 3 (M = La, Ce, Pr, Pm, Eu, U, Np,
Pu, Am, Cm; E = O, S, Se, Te; R = H, (i)Pr, Ph). Inorg Chem 47:7824–7833
69. Jackson VE, Craciun R, Dixon DA, Peterson K, de Jong WB (2008) Prediction of Vibrational
Frequencies of UO
2+
2 at the CCSD(T) Level. J Phys Chem A 112:4095–4099
70. Jeszenszki P, Nagy PR, Zoboki T, Szabados A, Surján PR (2014) Perspectives of APSG-based
multireference perturbation theories. Int J Quantum Chem 114:1048–1052
71. Jin GB, Skanthakumar S, Soderholm L (2011a) Cation-cation interactions: crystal structures
of neptunyl(V) selenate hydrates, (NpO 2 ) 2 (SeO 4 )(H 2 O) n (n = 1, 2, and 4). Inorg Chem
50:5203–5214
72. Jin GB, Skanthakumar S, Soderholm L (2011b) Two new neptunyl(V) selenites: a novel
cation-cation interaction framework in (NpO 2 ) 3 (OH)(SeO 3 )(H 2 O) 2 ·H 2 O and a uranophanetype sheet in Na(NpO 2 )(SeO 3 )(H 2 O). Inorg Chem 50:6297–6303
73. Johnson PA, Ayers PW, Limacher PA, de Baerdemacker S, van Neck D, Bultinck P (2013) A
size-consistent approach to strongly correlated systems using a generalized antisymmetrized
product of nonorthogonal geminals. J Chem Theor Comput 1003:101–113
74. Keller S, Boguslawski K, Janowski T, Reiher M, Pulay P (2015) Selection of active spaces
for multiconfigurational wavefunctions. J Chem Phys 142:244104
75. Ke ˛dziera D (2006) Solving of the infinite-order two-component method equations. In: Recent
progess in computational sciences and engineering, VSP BV-C/O BRILL ACAD PUBL,
Leiden, The Netherlands, Lecture series on computer and computational sciences, vol 7A–B,
pp 252–255
76. Ke ˛dziera D, Barysz M (2007) Non-iterative approach to the infinite-order two-component
(IOTC) relativistic theory and the non-symmetric algebraic Riccati equation. Chem Phys Lett
446:176–181
77. Knecht S, Keller S, Autschbach J, Reiher M (2016) A nonorthogonal state-interaction
approach for matrix product state wave functions. J Chem Theory Comput 12:5881–5894
78. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects.
Phys Rev 140:A1133–A1138
79. Kovács A, Konings RJM, Raab J, Gagliardi L (2008) A theoretical study of AmO n and CmO n
(n = 1, 2). Phys Chem Chem Phys 10:1114–1117
80. Krylov AI (2006) Spin-flip equation-of-motion coupled-cluster electronic structure method
for a description of excited states, bond breaking, diradicals, and triradicals. Acc Chem Res
39:83–91
81. Kümmel S, Kronik L (2008) Orbital-dependent density functionals: theory and applications.
Rev Mod Phys 80:3–60
82. Kurashige Y, Yanai T (2011) Second-order perturbation theory with density matrix renormalization group self-consistent field reference function: theory and application to the study of
chromium dimer. J Chem Phys 135:094104
83. Kutepov AL (2007) The effect of exact calculation of exchange interaction upon calculated
electronic structure of actinides. J Alloys Compd 444–445:174–176
84. Kutzelnigg W (1964) Direct determination of natural orbitals and natural expansion coefficients of many-electron wavefunctions. I. Natural orbitals in the geminal product spproximation. J Chem Phys 40:3640–3647
85. Kutzelnigg W (1965) On the validity of the electron pair approximation for the beryllium
ground state. Theor Chim Acta 3:241–253
86. Łachmanska A, Tecmer P, Legeza Ö, Boguslawski K (2018) Elucidating cation–cation interactions in neptunyl dications using multireference ab initio theory. Phys Chem Chem Phys
21:744–759
87. Langhoff SR, Davidson ER (1974) Configuration interaction calculations on the nitrogen
molecule. Int J Quantum Chem 8:61–72
A. Łachma´ nska et al.
67. Ingram KIM, Kaltsoyannis N, Gaunt AJ, Neu MP (2007) Covalency in the f-elementchalcogen bond computational studies of [M(N(EPH 2 ) 2 ) 3 ] (M = La, U, Pu; E = O, S, Se,
Te). J Alloys Compd 444–445:369–375
68. Ingram KIM, Tassell MJ, Gaunt AJ, Kaltsoyannis N (2008) Covalency in the f elementchalcogen bond. Computational studies of M[N(EPR 2 ) 2 ] 3 (M = La, Ce, Pr, Pm, Eu, U, Np,
Pu, Am, Cm; E = O, S, Se, Te; R = H, (i)Pr, Ph). Inorg Chem 47:7824–7833
69. Jackson VE, Craciun R, Dixon DA, Peterson K, de Jong WB (2008) Prediction of Vibrational
Frequencies of UO
2+
2 at the CCSD(T) Level. J Phys Chem A 112:4095–4099
70. Jeszenszki P, Nagy PR, Zoboki T, Szabados A, Surján PR (2014) Perspectives of APSG-based
multireference perturbation theories. Int J Quantum Chem 114:1048–1052
71. Jin GB, Skanthakumar S, Soderholm L (2011a) Cation-cation interactions: crystal structures
of neptunyl(V) selenate hydrates, (NpO 2 ) 2 (SeO 4 )(H 2 O) n (n = 1, 2, and 4). Inorg Chem
50:5203–5214
72. Jin GB, Skanthakumar S, Soderholm L (2011b) Two new neptunyl(V) selenites: a novel
cation-cation interaction framework in (NpO 2 ) 3 (OH)(SeO 3 )(H 2 O) 2 ·H 2 O and a uranophanetype sheet in Na(NpO 2 )(SeO 3 )(H 2 O). Inorg Chem 50:6297–6303
73. Johnson PA, Ayers PW, Limacher PA, de Baerdemacker S, van Neck D, Bultinck P (2013) A
size-consistent approach to strongly correlated systems using a generalized antisymmetrized
product of nonorthogonal geminals. J Chem Theor Comput 1003:101–113
74. Keller S, Boguslawski K, Janowski T, Reiher M, Pulay P (2015) Selection of active spaces
for multiconfigurational wavefunctions. J Chem Phys 142:244104
75. Ke ˛dziera D (2006) Solving of the infinite-order two-component method equations. In: Recent
progess in computational sciences and engineering, VSP BV-C/O BRILL ACAD PUBL,
Leiden, The Netherlands, Lecture series on computer and computational sciences, vol 7A–B,
pp 252–255
76. Ke ˛dziera D, Barysz M (2007) Non-iterative approach to the infinite-order two-component
(IOTC) relativistic theory and the non-symmetric algebraic Riccati equation. Chem Phys Lett
446:176–181
77. Knecht S, Keller S, Autschbach J, Reiher M (2016) A nonorthogonal state-interaction
approach for matrix product state wave functions. J Chem Theory Comput 12:5881–5894
78. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects.
Phys Rev 140:A1133–A1138
79. Kovács A, Konings RJM, Raab J, Gagliardi L (2008) A theoretical study of AmO n and CmO n
(n = 1, 2). Phys Chem Chem Phys 10:1114–1117
80. Krylov AI (2006) Spin-flip equation-of-motion coupled-cluster electronic structure method
for a description of excited states, bond breaking, diradicals, and triradicals. Acc Chem Res
39:83–91
81. Kümmel S, Kronik L (2008) Orbital-dependent density functionals: theory and applications.
Rev Mod Phys 80:3–60
82. Kurashige Y, Yanai T (2011) Second-order perturbation theory with density matrix renormalization group self-consistent field reference function: theory and application to the study of
chromium dimer. J Chem Phys 135:094104
83. Kutepov AL (2007) The effect of exact calculation of exchange interaction upon calculated
electronic structure of actinides. J Alloys Compd 444–445:174–176
84. Kutzelnigg W (1964) Direct determination of natural orbitals and natural expansion coefficients of many-electron wavefunctions. I. Natural orbitals in the geminal product spproximation. J Chem Phys 40:3640–3647
85. Kutzelnigg W (1965) On the validity of the electron pair approximation for the beryllium
ground state. Theor Chim Acta 3:241–253
86. Łachmanska A, Tecmer P, Legeza Ö, Boguslawski K (2018) Elucidating cation–cation interactions in neptunyl dications using multireference ab initio theory. Phys Chem Chem Phys
21:744–759
87. Langhoff SR, Davidson ER (1974) Configuration interaction calculations on the nitrogen
molecule. Int J Quantum Chem 8:61–72