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

Algorithm 943

(2014) Jennifer B. Erway et al.   ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE

Review of purely 4f and mixed-metal nd-4f single-molecule magnets containing only one lanthanide ion

(2014) Humphrey L.C. Feltham et al.   COORDINATION CHEMISTRY REVIEWS

Fitting the Pieces of the Puzzle: The δ Bond

(2014) Larry R. Falvello et al.   INORGANIC CHEMISTRY

Communication: Four-component density matrix renormalization group

(2014) Stefan Knecht et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm

(2014) Shane M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Cob(II)alamin: Relativistic DFT Analysis of the EPR Parameters

(2014) Taye B. Demissie et al.   Journal of Chemical Theory and Computation

Full Parallel Implementation of an All-Electron Four-Component Dirac–Kohn–Sham Program

(2014) Sergio Rampino et al.   Journal of Chemical Theory and Computation

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: Active-space decomposition for molecular dimers

(2013) Shane M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical energy gradients for second-order multireference perturbation theory using density fitting

(2013) Werner Győrffy et al.   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

Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE

(2013) Michael Kühn et al.   Journal of Chemical Theory and Computation

Analytical Nuclear Gradients of Density-Fitted Dirac–Fock Theory with a 2-Spinor Basis

(2013) Toru Shiozaki   Journal of Chemical Theory and Computation

Efficient Parallel All-Electron Four-Component Dirac–Kohn–Sham Program Using a Distributed Matrix Approach II

(2013) Loriano Storchi et al.   Journal of Chemical Theory and Computation

Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems

(2013) Stanislav Komorovsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Relativistic Effects in Chemistry: More Common Than You Thought

(2012) Pekka Pyykkö   Annual Review of Physical Chemistry

Perspective: Relativistic effects

(2012) Jochen Autschbach   JOURNAL OF CHEMICAL PHYSICS

Limited-memory BFGS systems with diagonal updates

(2012) Jennifer B. Erway et al.   LINEAR ALGEBRA AND ITS APPLICATIONS

Unconstrained Optimization of Real Functions in Complex Variables

(2012) Laurent Sorber et al.   SIAM JOURNAL ON OPTIMIZATION

Solved and unsolved problems in relativistic quantum chemistry

(2011) Werner Kutzelnigg   CHEMICAL PHYSICS

Invited review: Relativistic wave-function based electron correlation methods

(2011) Timo Fleig   CHEMICAL PHYSICS

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

The generalized active space concept in multiconfigurational self-consistent field methods

(2011) Dongxia Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Recent advances and perspectives in four-component Dirac–Kohn–Sham calculations

(2011) Leonardo Belpassi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Perspectives of relativistic quantum chemistry: the negative energy cat smiles

(2011) Wenjian Liu   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The complete active space SCF method in a fock-matrix-based super-CI formulation

(2010) Björn O. Roos   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Fundamental Studies of Molybdenum and Tungsten Methylidene and Metallacyclobutane Complexes†

(2010) Richard R. Schrock et al.   ORGANOMETALLICS

High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

(2009) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

Revised relativistic basis sets for the 5d elements Hf–Hg

(2009) Kenneth G. Dyall et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene

(2008) Debashree Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

(2008) Dominika Zgid 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

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

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