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In the present work we have proposed an approximate time-dependent density-functional theory (TDDFT) formalism to deal with the influence of spin-orbit coupling effect on the excitation energies for closed-shell systems. In this formalism scalar relativistic TDDFT calculations are first performed to determine the lowest single-group excited states and the(More)
UNLABELLED In the present study we have introduced a new scheme for chemical bond analysis by combining the Extended Transition State (ETS) method [ Theor. Chim. Acta 1977, 46, 1 ] with the Natural Orbitals for Chemical Valence (NOCV) theory [ J. Phys. Chem. A 2008, 112, 1933 ; J. Mol. MODEL 2007, 13, 347 ]. The ETS-NOCV charge and energy decomposition(More)
In the present work we have studied the accuracy of excitation energies calculated from spin-flip transitions with a formulation of time-dependent density functional theory based on a noncollinear exchange-correlation potential proposed in a previous study. We compared the doublet-doublet excitation energies from spin-flip transitions and ordinary(More)
In this study we have introduced a formulation of time-dependent density functional theory (TDDFT) based on a noncollinear exchange-correlation potential. This formulation is a generalization of conventional TDDFT. The form of this formulation is exactly the same as that of the conventional TDDFT for the excitation energies of transitions that do not(More)
In the present work, we propose a relativistic time-dependent density-functional theory (TDDFT) based on the two-component zeroth-order regular approximation and a noncollinear exchange-correlation (XC) functional. This two-component TDDFT formalism has the correct nonrelativistic limit and affords the correct threefold degeneracy of triplet excitations.(More)
We present benchmark calculations on excitation energies based on time-dependent density functional theory (TDDFT) as well as orbital relaxed self-consistent and constricted variational DFT (RSCF-CV-DFT) with and without use of the Tamm-Dancoff approximation. The compilation contains results for the 3d complexes MnO₄⁻, CrO₄²⁻, and VO₄³⁻, as well as the 4d(More)
BACKGROUND Travelers are often advised to receive both the typhoid fever and hepatitis A virus (HAV) vaccines, particularly when going to areas where the 2 diseases are endemic. Thus, combined administration of these vaccines could make immunization more acceptable by reducing the number of injections needed. OBJECTIVE This study compared the safety(More)
We report an implementation for the computation of optical rotations within the Amsterdam Density Functional program package. The code is based on time-dependent density functional response theory. Optical rotations have been calculated for a test set of 36 organic molecules with various density functionals, and employing basis sets of different quality.(More)
We report the implementation of the computation of rotatory strengths, based on time-dependent density functional theory, within the Amsterdam Density Functional program. The code is applied to the simulation of circular dichroism spectra of small and moderately sized organic molecules, such as oxiranes, aziridines, cyclohexanone derivatives, and helicenes.(More)