v
Contents
Preface to the special collection of theoretical chemistry accounts
in honour of Péter R. Surján..............................................................................................
1
Ágnes Szabados, Mihály Kállay, Péter G. Szalay
Combination of many-body perturbation theory and quantum
electrodynamics ...................................................................................................................
3
Ingvar Lindgren, Johan Holmberg, Sten Salomonson
Efficient calculation of the density response function from generalized
polarizabilities .....................................................................................................................
9
Tomasz Janowski, Krzysztof Wolinski, Peter Pulay
Use of graphics processing units for efficient evaluation of derivatives
of exchange integrals by means of Fourier transform of the 1/r operator
and its numerical quadrature ............................................................................................ 15
Petr ýársky, Roman ýurík
Relations between real molecules through abstract molecules: the reference
cluster approach .................................................................................................................. 25
Paul G. Mezey
Hermitian “chemical” Hamiltonian: an alternative ab initio method ........................... 31
I. Mayer
Internal coordinates and orthogonality: features of the pseudoinverse
of the Eliashevich–Wilsonian B-matrix ............................................................................ 41
F. Kalincsák, G. Pongor
Helical molecular redox actuators with pancake bonds? ............................................... 47
Pierre Beaujean, Miklos Kertesz
Atoms and bonds in molecules: topology and properties ............................................... 57
Jessica E. Besaw, Peter L. Warburton, Raymond A. Poirier
Topological coordinates for bar polyhex carbon structures ........................................... 73
István László
Hydrocarbon chains and rings: bond length alternation in finite molecules................ 81
Jeno Ý Kürti, János Koltai, Bálint Gyimesi, Viktor Zólyomi
On the non-integer number of particles in molecular system domains:
treatment and description .................................................................................................. 89
Roberto C. Bochicchio
Local random phase approximation with projected oscillator orbitals ........................ 99
Bastien Mussard, János G. Ángyán
A study of the compactness of wave functions based on Shannon entropy
indices: a seniority number approach ............................................................................... 115
Luis Lain, Alicia Torre, Diego R. Alcoba, Ofelia B. Oña, Gustavo E. Massaccesi
Structural and spectral properties of tartrato complexes of vanadium(V)
from quantum chemical calculations ................................................................................ 123
Gabriela Orešková, Lukáš Krivosudský, Ján Šimunek, Jozef Noga
Contents
Preface to the special collection of theoretical chemistry accounts
in honour of Péter R. Surján..............................................................................................
1
Ágnes Szabados, Mihály Kállay, Péter G. Szalay
Combination of many-body perturbation theory and quantum
electrodynamics ...................................................................................................................
3
Ingvar Lindgren, Johan Holmberg, Sten Salomonson
Efficient calculation of the density response function from generalized
polarizabilities .....................................................................................................................
9
Tomasz Janowski, Krzysztof Wolinski, Peter Pulay
Use of graphics processing units for efficient evaluation of derivatives
of exchange integrals by means of Fourier transform of the 1/r operator
and its numerical quadrature ............................................................................................ 15
Petr ýársky, Roman ýurík
Relations between real molecules through abstract molecules: the reference
cluster approach .................................................................................................................. 25
Paul G. Mezey
Hermitian “chemical” Hamiltonian: an alternative ab initio method ........................... 31
I. Mayer
Internal coordinates and orthogonality: features of the pseudoinverse
of the Eliashevich–Wilsonian B-matrix ............................................................................ 41
F. Kalincsák, G. Pongor
Helical molecular redox actuators with pancake bonds? ............................................... 47
Pierre Beaujean, Miklos Kertesz
Atoms and bonds in molecules: topology and properties ............................................... 57
Jessica E. Besaw, Peter L. Warburton, Raymond A. Poirier
Topological coordinates for bar polyhex carbon structures ........................................... 73
István László
Hydrocarbon chains and rings: bond length alternation in finite molecules................ 81
Jeno Ý Kürti, János Koltai, Bálint Gyimesi, Viktor Zólyomi
On the non-integer number of particles in molecular system domains:
treatment and description .................................................................................................. 89
Roberto C. Bochicchio
Local random phase approximation with projected oscillator orbitals ........................ 99
Bastien Mussard, János G. Ángyán
A study of the compactness of wave functions based on Shannon entropy
indices: a seniority number approach ............................................................................... 115
Luis Lain, Alicia Torre, Diego R. Alcoba, Ofelia B. Oña, Gustavo E. Massaccesi
Structural and spectral properties of tartrato complexes of vanadium(V)
from quantum chemical calculations ................................................................................ 123
Gabriela Orešková, Lukáš Krivosudský, Ján Šimunek, Jozef Noga