New Strategies in Modeling Electronic Structures and Properties …
159
136. Stein T, Henderson TM, Scuseria GE (2014) Seniority-based coupled cluster theory. J Chem
Phys 140:214113
137. Straka M, Hrobarik P, Kaupp M (2005) Understanding structure and bonding in early actinide
6d 0 5f 0 MX
q
6 (M = Th-Np; X = H, F) complexes in comparison with their transition metal 5d 0
analogues. J Am Chem Soc 127:2591–2599
138. Sullivan JC (1962) Complex-ion formation between cations. Spectra and identification of a
Np(V)-Cr(III) complex. J Am Chem Soc 84:4256–4259
139. Sullivan JC, Hindman JC, Zielen AJ (1960) Kinetics of the reduction of neptunium(VI) by
uranium(IV). J Am Chem Soc 82:5288–5292
140. Sullivan JC, Hindman JC, Zielen AJ (1961) Specific interaction between Np(V) and U(VI)
in aqueous perchloric acid media. J Am Chem Soc 83:3373–3378
141. Surján PR, Jeszenszki P, Szabados Á (2015) Role of triplet states in geminal-based perturbation
theory. Mol Phys 113:2960–2963
142. Szalay S, Pfeffer M, Murg V, Barcza G, Verstraete F, Schneider R, Legeza Ö (2015) Tensor product methods and entanglement optimization for ab initio quantum chemistry. Int J
Quantum Chem 115:1342–1391
143. Szalay S, Barcza G, Szilvási T, Veis L, Legeza Ö (2017) The correlation theory of the chemical
bond. Sci Rep 7:2237
144. Tecmer P, González-Espinoza CE (2018) Electron correlation effects of the ThO and ThS
molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states
properties. Phys Chem Chem Phys 20:23424–23432
145. Tecmer P, Gomes ASP, Ekström U, Visscher L (2011) Electronic spectroscopy of UO
2+
2 ,
NUO + and NUN: an evaluation of time-dependent density functional theory for actinides.
Phys Chem Chem Phys 13:6249–6259
146. Tecmer P, Bast R, Ruud K, Visscher L (2012a) Charge-transfer excitations in uranyl tetrachloride ([UO 2 Cl 4 ] 2− ): How reliable are electronic spectra from relativistic time-dependent
density functional theory? J Phys Chem A 116:7397–7404
147. Tecmer P, van Lingen H, Gomes ASP, Visscher L (2012b) The electronic spectrum of CUONg4
(Ng = Ne, Ar, Kr, Xe): new insights in the interaction of the CUO molecule with noble gas
matrices. J Chem Phys 137:084308
148. Tecmer P, Govind N, Kowalski K, de Jong WA, Visscher L (2013) Reliable modeling of the
electronic spectra of realistic uranium complexes. J Chem Phys 139:034301
149. Tecmer P, Boguslawski K, Johnson PA, Limacher PA, Chan M, Verstraelen T, Ayers PW
(2014a) Assessing the accuracy of new geminal-based approaches. J Phys Chem A 118:9058–
9068
150. Tecmer P, Boguslawski K, Legeza Örs, Reiher M (2014b) Unravelling the quantumentanglement effect of noble gas coordination on the spin ground state of CUO. Phys Chem
Chem Phys 16:719–727
151. Tecmer P, Gomes ASP, Knecht S, Visscher L (2014c) Communication: Relativistic fock-space
coupled cluster study of small building blocks of larger uranium complexes. J Chem Phys
141:041107
152. Tecmer P, Boguslawski K, Ayers PW (2015) Singlet ground state actinide chemistry with
geminals. Phys Chem Chem Phys 17:14427–14436
153. Tecmer P, Boguslawski K, K¸ edziera D (2017) Relativistic methods in computational quantum
chemistry. In: Leszczy´ nski J (ed) Handbook of computational chemistry, vol 2. Springer.
Netherlands, Dordrecht, pp 885–926
154. Vallet V, Maron L, Teichteil C, Flament JP (2000) A two-step uncontracted determinantal
effective Hamiltonian-based SO-CI method. J Chem Phys 113:1391–1402
155. Vallet V, Privalov T, Wahlgren U, Grenthe I (2004) The mechanism of water exchange in
AmO 2 (H 2 O)
(2+)
5
and in the isoelectronic UO 2 (H 2 O)
(+)
5
and NpO 2 (H 2 O)
(2+)
5
complexes as
studied by quantum chemical methods. J Am Chem Soc 126:7766–7767
156. van Lenthe E, Baerends EJ, Snijders JG (1994) Relativistic total energy using regular approximations. J Chem Phys 101:9783
159
136. Stein T, Henderson TM, Scuseria GE (2014) Seniority-based coupled cluster theory. J Chem
Phys 140:214113
137. Straka M, Hrobarik P, Kaupp M (2005) Understanding structure and bonding in early actinide
6d 0 5f 0 MX
q
6 (M = Th-Np; X = H, F) complexes in comparison with their transition metal 5d 0
analogues. J Am Chem Soc 127:2591–2599
138. Sullivan JC (1962) Complex-ion formation between cations. Spectra and identification of a
Np(V)-Cr(III) complex. J Am Chem Soc 84:4256–4259
139. Sullivan JC, Hindman JC, Zielen AJ (1960) Kinetics of the reduction of neptunium(VI) by
uranium(IV). J Am Chem Soc 82:5288–5292
140. Sullivan JC, Hindman JC, Zielen AJ (1961) Specific interaction between Np(V) and U(VI)
in aqueous perchloric acid media. J Am Chem Soc 83:3373–3378
141. Surján PR, Jeszenszki P, Szabados Á (2015) Role of triplet states in geminal-based perturbation
theory. Mol Phys 113:2960–2963
142. Szalay S, Pfeffer M, Murg V, Barcza G, Verstraete F, Schneider R, Legeza Ö (2015) Tensor product methods and entanglement optimization for ab initio quantum chemistry. Int J
Quantum Chem 115:1342–1391
143. Szalay S, Barcza G, Szilvási T, Veis L, Legeza Ö (2017) The correlation theory of the chemical
bond. Sci Rep 7:2237
144. Tecmer P, González-Espinoza CE (2018) Electron correlation effects of the ThO and ThS
molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states
properties. Phys Chem Chem Phys 20:23424–23432
145. Tecmer P, Gomes ASP, Ekström U, Visscher L (2011) Electronic spectroscopy of UO
2+
2 ,
NUO + and NUN: an evaluation of time-dependent density functional theory for actinides.
Phys Chem Chem Phys 13:6249–6259
146. Tecmer P, Bast R, Ruud K, Visscher L (2012a) Charge-transfer excitations in uranyl tetrachloride ([UO 2 Cl 4 ] 2− ): How reliable are electronic spectra from relativistic time-dependent
density functional theory? J Phys Chem A 116:7397–7404
147. Tecmer P, van Lingen H, Gomes ASP, Visscher L (2012b) The electronic spectrum of CUONg4
(Ng = Ne, Ar, Kr, Xe): new insights in the interaction of the CUO molecule with noble gas
matrices. J Chem Phys 137:084308
148. Tecmer P, Govind N, Kowalski K, de Jong WA, Visscher L (2013) Reliable modeling of the
electronic spectra of realistic uranium complexes. J Chem Phys 139:034301
149. Tecmer P, Boguslawski K, Johnson PA, Limacher PA, Chan M, Verstraelen T, Ayers PW
(2014a) Assessing the accuracy of new geminal-based approaches. J Phys Chem A 118:9058–
9068
150. Tecmer P, Boguslawski K, Legeza Örs, Reiher M (2014b) Unravelling the quantumentanglement effect of noble gas coordination on the spin ground state of CUO. Phys Chem
Chem Phys 16:719–727
151. Tecmer P, Gomes ASP, Knecht S, Visscher L (2014c) Communication: Relativistic fock-space
coupled cluster study of small building blocks of larger uranium complexes. J Chem Phys
141:041107
152. Tecmer P, Boguslawski K, Ayers PW (2015) Singlet ground state actinide chemistry with
geminals. Phys Chem Chem Phys 17:14427–14436
153. Tecmer P, Boguslawski K, K¸ edziera D (2017) Relativistic methods in computational quantum
chemistry. In: Leszczy´ nski J (ed) Handbook of computational chemistry, vol 2. Springer.
Netherlands, Dordrecht, pp 885–926
154. Vallet V, Maron L, Teichteil C, Flament JP (2000) A two-step uncontracted determinantal
effective Hamiltonian-based SO-CI method. J Chem Phys 113:1391–1402
155. Vallet V, Privalov T, Wahlgren U, Grenthe I (2004) The mechanism of water exchange in
AmO 2 (H 2 O)
(2+)
5
and in the isoelectronic UO 2 (H 2 O)
(+)
5
and NpO 2 (H 2 O)
(2+)
5
complexes as
studied by quantum chemical methods. J Am Chem Soc 126:7766–7767
156. van Lenthe E, Baerends EJ, Snijders JG (1994) Relativistic total energy using regular approximations. J Chem Phys 101:9783