158
A. Łachma´ nska et al.
111. Perdew JP, Zunger A (1981) Self-interaction correction to density-functional approximations
for many-electron systems. Phys Rev B 23:5048
112. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865–3868
113. Perdew JP, Burke K, Ernzerhof M (1997) Generalized gradient approximation made simple.
Phys Rev Lett 78:1396
114. Pernal K (2014) Intergeminal correction to the antisymmetrized product of strongly orthogonal
geminals derived from the extended random phase approximation. J Chem Theory Comput
10:4332–4341
115. Peyerimhoff SD, Buenker RJ (1969) Study of the geometry and spectra of the allylic systems
by ab initio methods. J Chem Phys 51:2528–2537
116. Pierloot K, van Besien E (2005) Electronic spectrum of UO
2+
2 and [UO 2 Cl 4 ] 2− . J Phys Chem
123:204309
117. Pierloot K, van Besien E, van Lenthe E, Baerends EJ (2007) Electronic structure and spectrum
of UO
+2
2 2 and UO 2 Cl
2−
4 calculated with time-dependent density functional theory. J Chem
Phys 126:194311
118. Rao PRV, Gudi NM, Bagawde SV, Patil SK (1979) The complexing of neptunium(V) by some
inorganic ligands. J Inorg Nucl Chem 41:235–239
119. Rassolov VA (2002) A geminal model chemistry. J Chem Phys 117:5978–5987
120. Rassolov VA, Xu F, Garashchuk S (2004) Geminal model chemistry II. Perturbative corrections. J Chem Phys 120:10385–10394
121. Réal F, Vallet V, Marian C, Wahlgren U (2007) On the bonding and the electric field gradient
of the uranyl ion. J Phys Chem 127:214302
122. Réal F, Gomes ASP, Visscher L, Vallet V, Eliav EJ (2009) Benchmarking electronic structure
calculations on the bare UO
2+
2 ion: how different are single and multireference electron
correlation methods? J Phys Chem A 113:12504–12511
123. Reiher M (2006) Douglas-Kroll-Hess Theory: a relativistic electrons-only theory for chemistry. Theor Chem Acc 116:241–252
124. Reiher M (2012) Relativistic Douglas-Kroll-Hess theory. WIREs Comput Mol Sci 2:139–149
125. Rissler J, Noack RM, White SR (2006) Measuring orbital interaction using quantum information theory. Chem Phys 323:519–531
126. Roesch F, Dittrich S, Buklanov GV, Milanov M, Khalkin VA, Dreyer R (1990) Electromigration of carrier-free radionuclides. 12. Reactions of neptunium-239(V) with acetate and citrate
ligands in neutral solutions. Radiochim Acta 49:29–34
127. Rosta E, Surján PR (2002) Two-body zeroth order hamiltonians in multireference perturbation
theory: the APSG reference state. J Chem Phys 116:878–889
128. Saitow M, Kurashige Y, Yanai T (2013) Multireference configuration intaraction theory using
cumulant reconstruction with internal contraction of density matrix renormalization group
wave function. J Chem Phys 139:044118
129. Saue T (2012) Relativistic hamiltonians for chemistry: a primer. Chem Phys Chem 3:3077–
3094
130. Schimmelpfennig B, Maron L, Wahlgren U, Teichteil C, Fagerli H, Gropen O (1998) On the
combination of ECP-based CI calculations with all-electron spin-orbit mean-field integrals.
Chem Phys Lett 286:267–271
131. Schollwöck U (2005) The density-matrix renormalization group. Rev Mod Phys 77:259–315
132. Sharma S, Chan G (2014) Communication: a flexible multi-reference perturbation theory by
minimizing the Hylleraas functional with matrix product states. J Chem Phys 141:111101
133. Sikkema J, Visscher L, Saue T, Ilia˘ s M, (2009) The molecular mean-field approach for correlated relativistic calculations. J Chem Phys 131:124116
134. Skanthakumar S, Antonio MR, Soderholm L (2008) A comparison of neptunyl(V) and
neptunyl(VI) solution coordination: the stability of cation-cation interactions. Inorg Chem
47:4591–4595
135. Stein CJ, Reiher M (2016) Automated selection of active orbital spaces. J Chem Theory
Comput 12:1760–1771
A. Łachma´ nska et al.
111. Perdew JP, Zunger A (1981) Self-interaction correction to density-functional approximations
for many-electron systems. Phys Rev B 23:5048
112. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865–3868
113. Perdew JP, Burke K, Ernzerhof M (1997) Generalized gradient approximation made simple.
Phys Rev Lett 78:1396
114. Pernal K (2014) Intergeminal correction to the antisymmetrized product of strongly orthogonal
geminals derived from the extended random phase approximation. J Chem Theory Comput
10:4332–4341
115. Peyerimhoff SD, Buenker RJ (1969) Study of the geometry and spectra of the allylic systems
by ab initio methods. J Chem Phys 51:2528–2537
116. Pierloot K, van Besien E (2005) Electronic spectrum of UO
2+
2 and [UO 2 Cl 4 ] 2− . J Phys Chem
123:204309
117. Pierloot K, van Besien E, van Lenthe E, Baerends EJ (2007) Electronic structure and spectrum
of UO
+2
2 2 and UO 2 Cl
2−
4 calculated with time-dependent density functional theory. J Chem
Phys 126:194311
118. Rao PRV, Gudi NM, Bagawde SV, Patil SK (1979) The complexing of neptunium(V) by some
inorganic ligands. J Inorg Nucl Chem 41:235–239
119. Rassolov VA (2002) A geminal model chemistry. J Chem Phys 117:5978–5987
120. Rassolov VA, Xu F, Garashchuk S (2004) Geminal model chemistry II. Perturbative corrections. J Chem Phys 120:10385–10394
121. Réal F, Vallet V, Marian C, Wahlgren U (2007) On the bonding and the electric field gradient
of the uranyl ion. J Phys Chem 127:214302
122. Réal F, Gomes ASP, Visscher L, Vallet V, Eliav EJ (2009) Benchmarking electronic structure
calculations on the bare UO
2+
2 ion: how different are single and multireference electron
correlation methods? J Phys Chem A 113:12504–12511
123. Reiher M (2006) Douglas-Kroll-Hess Theory: a relativistic electrons-only theory for chemistry. Theor Chem Acc 116:241–252
124. Reiher M (2012) Relativistic Douglas-Kroll-Hess theory. WIREs Comput Mol Sci 2:139–149
125. Rissler J, Noack RM, White SR (2006) Measuring orbital interaction using quantum information theory. Chem Phys 323:519–531
126. Roesch F, Dittrich S, Buklanov GV, Milanov M, Khalkin VA, Dreyer R (1990) Electromigration of carrier-free radionuclides. 12. Reactions of neptunium-239(V) with acetate and citrate
ligands in neutral solutions. Radiochim Acta 49:29–34
127. Rosta E, Surján PR (2002) Two-body zeroth order hamiltonians in multireference perturbation
theory: the APSG reference state. J Chem Phys 116:878–889
128. Saitow M, Kurashige Y, Yanai T (2013) Multireference configuration intaraction theory using
cumulant reconstruction with internal contraction of density matrix renormalization group
wave function. J Chem Phys 139:044118
129. Saue T (2012) Relativistic hamiltonians for chemistry: a primer. Chem Phys Chem 3:3077–
3094
130. Schimmelpfennig B, Maron L, Wahlgren U, Teichteil C, Fagerli H, Gropen O (1998) On the
combination of ECP-based CI calculations with all-electron spin-orbit mean-field integrals.
Chem Phys Lett 286:267–271
131. Schollwöck U (2005) The density-matrix renormalization group. Rev Mod Phys 77:259–315
132. Sharma S, Chan G (2014) Communication: a flexible multi-reference perturbation theory by
minimizing the Hylleraas functional with matrix product states. J Chem Phys 141:111101
133. Sikkema J, Visscher L, Saue T, Ilia˘ s M, (2009) The molecular mean-field approach for correlated relativistic calculations. J Chem Phys 131:124116
134. Skanthakumar S, Antonio MR, Soderholm L (2008) A comparison of neptunyl(V) and
neptunyl(VI) solution coordination: the stability of cation-cation interactions. Inorg Chem
47:4591–4595
135. Stein CJ, Reiher M (2016) Automated selection of active orbital spaces. J Chem Theory
Comput 12:1760–1771