Molecular Physics

Multiple complete active space self-consistent field solutions
pp. 1937-1944(8)
Authors: Celestino Angeli; Carmen J. Calzado; Renzo Cimiraglia; Stefano Evangelisti; Daniel Maynau

Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model
pp. 1945-1953(9)
Authors: Francesco Aquilante; Maurizio Cossi; Orlando Crescenzi; Giovanni Scalmani; Vincenzo Barone

Quantum chemical characterization of the ground and lowest excited singlet and triplet states of CH₃CF and CF₃CF and their photochemical isomerization and dissociation pathways
pp. 1955-1965(11)
Author: George B. Bacskay

Electronic structure of lanthanide dimers
pp. 1967-1976(10)
Authors: Xiaoyan Cao; Michael Dolg

A theoretical analysis of the excited states in 2-benzoylthiophene
pp. 1977-1982(6)
Authors: Remedios González-Luque; Manuela Merchán; Mercedes Rubio; Luis Serrano-Andrés; Björn O. Roos; Miguel-Ángel Miranda

Ab initio calculation of the refractivity and hyperpolarizability second virial coefficients of neon gas
pp. 1983-1995(13)
Authors: Christof Hättig; Javier López Cacheiro; Berta Fernández; Antonio Rizzo

Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spin-spin coupling constants in C₆₀
pp. 1997-2002(6)
Authors: Micha Jaszuski; Kenneth Ruud; Trygve Helgaker

Importance of proximal hydrogen bonds in haem proteins
pp. 2003-2018(16)
Authors: Kasper P. Jensen; Ulf Ryde

QC-DMRG study of the ionic-neutral curve crossing of LiF
pp. 2019-2028(10)
Authors: Ö. Legeza; J. Röder; B. A. Hess

Size-consistent multireference configuration interaction method through the dressing of the norm of determinants
pp. 2029-2041(13)
Authors: Jaroslaw Meller; Jean-Paul Malrieu; Jean-Louis Heully

Improved calculation of spin-dependent properties for internally contracted multireference configuration interaction wavefunctions
pp. 2043-2046(4)
Authors: Alexander O. Mitrushenkov; Paolo Palmieri; Riccardo Tarroni

The interaction of Cr(CO)₃ on the (n, 0) nanotube side-walls: a density functional study through a cluster model approach
pp. 2047-2054(8)
Authors: Francesca Nunzi; Francesco Mercuri; Antonio Sgamellotti

A CC2 dielectric continuum model and a CC2 molecular mechanics model
pp. 2055-2071(17)
Authors: Anders Osted; Jacob Kongsted; Kurt V. Mikkelsen; Ove Christiansen

Raman optical activity spectra: basis set and electron correlation effects
pp. 2073-2081(9)
Authors: Magdalena Pecul; Antonio Rizzo

Ferrimagnetic coupling in oxamido-bridged Mn(II)Cu(II) compounds: a combined CASPT2 and DDCI study
pp. 2095-2102(8)
Authors: Núria Queralt; Coen De Graaf; Jesús Cabrero; Rosa Caballol

CASSCF calculations of triplet state properties: applications to benzene derivatives
pp. 2103-2114(12)
Authors: Óscar Rubio-Pons; Oleksandr Loboda; Boris Minaev; Bernd Schimmelpfennig; O. Vahtras; Hans Ågren

Molecular relativistic electric field gradient calculations suggest revision of the value of the nuclear electric quadrupole moment of ¹²⁷I
pp. 2115-2124(10)
Authors: Joost N. P. Van Stralen; Lucas Visscher

Franck-Condon factors for polyatomic molecules
pp. 2125-2144(20)
Authors: Johannes Weber; Georg Hohlneicher

Franck-Condon factors for polyatomic molecules
pp. 2125-2144(20)
Authors: Johannes Weber; Georg Hohlneicher