Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application

Spin-flip time dependent density functional theory for singlet–triplet splittings in σ,σ-biradicals

(2010) Zilvinas Rinkevicius et al.   CHEMICAL PHYSICS LETTERS

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory

(2010) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

(2010) Zilvinas Rinkevicius et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

(2010) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Ideas of relativistic quantum chemistry

(2010) Wenjian Liu   MOLECULAR PHYSICS

Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane

(2010) Miquel Huix-Rotllant et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the construction of Kramers paired double group symmetry functions

(2009) Daoling Peng et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules

(2009) Jan Hendrik Starcke et al.   JOURNAL OF CHEMICAL PHYSICS

On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.

(2009) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Exact two-component Hamiltonians revisited

(2009) Wenjian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Double excitations in finite systems

(2009) P. Romaniello et al.   JOURNAL OF CHEMICAL PHYSICS

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

(2009) Andrei Ipatov et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Blindness of the Exact Density Response Function to Certain Types of Electronic Excitations: Implications for Time-Dependent Density-Functional Theory

(2009) Andreas Heßelmann et al.   PHYSICAL REVIEW LETTERS

A revised electronic Hessian for approximate time-dependent density functional theory

(2008) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

The A2Πu state of : Electric properties, fine and hyperfine coupling constants, and magnetic moments (g-factors). A theoretical study

(2008) Pablo J. Bruna et al.   JOURNAL OF MOLECULAR SPECTROSCOPY