Large-scale relativistic complete active space self-consistent field with robust convergence

An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling

(2018) Junzi Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Second-Order Self-Consistent-Field Density-Matrix Renormalization Group

(2017) Yingjin Ma et al.   Journal of Chemical Theory and Computation

BAGEL: Brilliantly Advanced General Electronic-structure Library

(2017) Toru Shiozaki   Wiley Interdisciplinary Reviews-Computational Molecular Science

Cost-Effective Treatment of Scalar Relativistic Effects for Multireference Systems: A CASSCF Implementation Based on the Spin-free Dirac–Coulomb Hamiltonian

(2016) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization

(2015) Jefferson E. Bates et al.   JOURNAL OF CHEMICAL PHYSICS

Relativistic Internally Contracted Multireference Electron Correlation Methods

(2015) Toru Shiozaki et al.   Journal of Chemical Theory and Computation

Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

(2015) Michal Repisky et al.   Journal of Chemical Theory and Computation

Fully relativistic self-consistent field under a magnetic field

(2015) Ryan D. Reynolds et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential revisited: Theory, implementation, and applications to spin-orbit splitting of lower p-block atoms

(2013) Inkoo Kim et al.   JOURNAL OF CHEMICAL PHYSICS

Large-scale Dirac–Fock–Breit method using density fitting and 2-spinor basis functions

(2013) Matthew S. Kelley et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: An efficient algorithm for evaluating the Breit and spin–spin coupling integrals

(2013) Toru Shiozaki   JOURNAL OF CHEMICAL PHYSICS

A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors

(2013) Dmitry Ganyushin et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

(2013) Daoling Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Perspective: Relativistic effects

(2012) Jochen Autschbach   JOURNAL OF CHEMICAL PHYSICS

Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction

(2012) Junji Seino et al.   JOURNAL OF CHEMICAL PHYSICS

The Douglas–Kroll–Hess Approach

(2011) Takahito Nakajima et al.   CHEMICAL REVIEWS

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

A Mononuclear Dysprosium Complex Featuring Single-Molecule-Magnet Behavior

(2010) Shang-Da Jiang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Observation of a Secondary Slow Relaxation Process for the Field-Induced Single-Molecule Magnet U(H2BPz2)3

(2010) Jeffrey D. Rinehart et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ideas of relativistic quantum chemistry

(2010) Wenjian Liu   MOLECULAR PHYSICS

A direct relativistic four-component multiconfiguration self-consistent-field method for molecules

(2008) Jørn Thyssen et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Nonperturbative ab initio calculations in strong magnetic fields using London orbitals

(2008) Erik I. Tellgren et al.   JOURNAL OF CHEMICAL PHYSICS

A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham equation

(2008) Stanislav Komorovský et al.   JOURNAL OF CHEMICAL PHYSICS

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

(2008) Björn O. Roos et al.   JOURNAL OF PHYSICAL CHEMISTRY A