Efficient two-component self-consistent field procedures and gradients: implementation in TURBOMOLE and application to

Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC

(2012) Young-Choon Park et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Structures of small bismuth cluster cations

(2012) Rebecca Kelting et al.   JOURNAL OF CHEMICAL PHYSICS

Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals

(2012) Philipp Plessow et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Jahn–Teller and spin–orbit coupling effects in transition-metal trifluorides

(2011) Padmabati Mondal et al.   CHEMICAL PHYSICS

Spin–orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods

(2011) Inkoo Kim et al.   CHEMICAL PHYSICS

Structures and energetics of small lead cluster ions

(2011) Rebecca Kelting et al.   JOURNAL OF CHEMICAL PHYSICS

Jahn–Teller Distortion Versus Spin–Orbit Splitting: Symmetry of Small Heavy-Metal Atom Clusters

(2011) Alexander Baldes et al.   JOURNAL OF CLUSTER SCIENCE

Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials

(2010) Florian Weigend et al.   JOURNAL OF CHEMICAL PHYSICS

Homoatomic Stella Quadrangula [Tl8]6−in Cs18Tl8O6, Interplay of Spin−Orbit Coupling, and Jahn−Teller Distortion

(2010) Ulrich Wedig et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Determining the size-dependent structure of ligand-free gold-cluster ions

(2010) D. Schooss et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

A Quasirelativistic Two-component Density Functional and Hartree-Fock Program

(2010) Christoph van Wüllen   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods

(2008) Markus K. Armbruster et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ground state of octahedral platinum hexafluoride

(2008) Luis Alvarez-Thon et al.   PHYSICAL REVIEW A