Contents
vi
A QM/MM program using frozen localized orbitals
and the Huzinaga equation ................................................................................................ 133
Bence Hégely, Ferenc Bogár, György G. Ferenczy, Mihály Kállay
The exchange coupling between the valence electrons of the fullerene
cage and the electrons of the N atoms in N@C
−1,3
60 .......................................................... 145
L. Udvardi
Partial-wave decomposition of the ground-state wavefunction
of the two-electron harmonium atom ............................................................................... 149
Jerzy Cioslowski
Benchmarks of graph invariants for hydrogen-bond networks in water
clusters of different topology ............................................................................................. 157
Andrey M. Tokmachev, Andrei L. Tchougréeff, Richard Dronskowski
Photodissociation dynamics of the D
+
2 ion initiated by several different
laser pulses ........................................................................................................................... 165
Gábor J. Halász, András Csehi, Ágnes Vibók
Spin contamination and noncollinearity in general complex
Hartree–Fock wave functions ............................................................................................ 175
Patrick Cassam-Chenaï
PNOF5 calculations based on the “thermodynamic fragment energy
method”: C n H 2n+2 (n = 1, 10) and (FH) n (n = 1, 8) as test cases ...................................... 181
Xabier Lopez, Mario Piris
Orthogonality-constrained Hartree–Fock and perturbation theory
for high-spin open-shell excited states .............................................................................. 189
V. N. Glushkov, X. Assfeld
Metallic and semiconducting 1D conjugated polymers based
on –S–C ≡ C– repeating units in poly(sulfur acetylide) .................................................... 199
Károly Németh
Unconventional bond functions for quantum chemical calculations ............................. 205
Dávid Mester, József Csontos, Mihály Kállay
Excitation energies from time-dependent generalized valence
bond method ........................................................................................................................ 219
Koushik Chatterjee, Katarzyna Pernal
Novel orthogonalization and biorthogonalization algorithms:
Towards multistate multiconfiguration perturbation theory ......................................... 229
Zsuzsanna Tóth, Péter R. Nagy, Péter Jeszenszki, Ágnes Szabados
Deviation from the anti-Markovnikov rule: a computational study
of the regio- and stereoselectivity of diene hydroboration reactions ............................. 235
Laurence Hamdan, Khaled Abdel-Maksoud, Riya Radia, Janine Boodram,
Kwan Y. Man, Iain McGregor, Catherine Munteanu, Kishan Muthu,
Jannat Poddar, Joanna Roberts, Stephanie Sadler, Nabeela Siddiqi,
Sianne Tam, Anna Andreou, Oren A. Scherman, Edina Rosta
A second-order multi-reference quasiparticle-based perturbation theory ................... 249
Zoltán Rolik, Mihály Kállay
Second-order Møller–Plesset perturbation (MP2) theory at finite
temperature: relation with Surján’s density matrix MP2
and its application to linear-scaling divide-and-conquer method .................................. 257
Masato Kobayashi, Tetsuya Taketsugu
vi
A QM/MM program using frozen localized orbitals
and the Huzinaga equation ................................................................................................ 133
Bence Hégely, Ferenc Bogár, György G. Ferenczy, Mihály Kállay
The exchange coupling between the valence electrons of the fullerene
cage and the electrons of the N atoms in N@C
−1,3
60 .......................................................... 145
L. Udvardi
Partial-wave decomposition of the ground-state wavefunction
of the two-electron harmonium atom ............................................................................... 149
Jerzy Cioslowski
Benchmarks of graph invariants for hydrogen-bond networks in water
clusters of different topology ............................................................................................. 157
Andrey M. Tokmachev, Andrei L. Tchougréeff, Richard Dronskowski
Photodissociation dynamics of the D
+
2 ion initiated by several different
laser pulses ........................................................................................................................... 165
Gábor J. Halász, András Csehi, Ágnes Vibók
Spin contamination and noncollinearity in general complex
Hartree–Fock wave functions ............................................................................................ 175
Patrick Cassam-Chenaï
PNOF5 calculations based on the “thermodynamic fragment energy
method”: C n H 2n+2 (n = 1, 10) and (FH) n (n = 1, 8) as test cases ...................................... 181
Xabier Lopez, Mario Piris
Orthogonality-constrained Hartree–Fock and perturbation theory
for high-spin open-shell excited states .............................................................................. 189
V. N. Glushkov, X. Assfeld
Metallic and semiconducting 1D conjugated polymers based
on –S–C ≡ C– repeating units in poly(sulfur acetylide) .................................................... 199
Károly Németh
Unconventional bond functions for quantum chemical calculations ............................. 205
Dávid Mester, József Csontos, Mihály Kállay
Excitation energies from time-dependent generalized valence
bond method ........................................................................................................................ 219
Koushik Chatterjee, Katarzyna Pernal
Novel orthogonalization and biorthogonalization algorithms:
Towards multistate multiconfiguration perturbation theory ......................................... 229
Zsuzsanna Tóth, Péter R. Nagy, Péter Jeszenszki, Ágnes Szabados
Deviation from the anti-Markovnikov rule: a computational study
of the regio- and stereoselectivity of diene hydroboration reactions ............................. 235
Laurence Hamdan, Khaled Abdel-Maksoud, Riya Radia, Janine Boodram,
Kwan Y. Man, Iain McGregor, Catherine Munteanu, Kishan Muthu,
Jannat Poddar, Joanna Roberts, Stephanie Sadler, Nabeela Siddiqi,
Sianne Tam, Anna Andreou, Oren A. Scherman, Edina Rosta
A second-order multi-reference quasiparticle-based perturbation theory ................... 249
Zoltán Rolik, Mihály Kállay
Second-order Møller–Plesset perturbation (MP2) theory at finite
temperature: relation with Surján’s density matrix MP2
and its application to linear-scaling divide-and-conquer method .................................. 257
Masato Kobayashi, Tetsuya Taketsugu