A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods

MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules

(2020) David A. Kreplin et al.   JOURNAL OF CHEMICAL PHYSICS

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2018) Ryan D. Reynolds et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the Trust-Region Subproblem By a Generalized Eigenvalue Problem

(2017) Satoru Adachi et al.   SIAM JOURNAL ON OPTIMIZATION

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   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

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Comparison of self-consistent field convergence acceleration techniques

(2012) Alejandro J. Garza et al.   JOURNAL OF CHEMICAL PHYSICS

Trust Region Minimization of Orbital Localization Functions

(2012) Ida-Marie Høyvik et al.   Journal of Chemical Theory and Computation

An overlap fitted chain of spheres exchange method

(2011) Róbert Izsák et al.   JOURNAL OF CHEMICAL PHYSICS

All-Electron Scalar Relativistic Basis Sets for the Actinides

(2011) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Spin Coupling in Roussin’s Red and Black Salts

(2010) Kathrin H. Hopmann et al.   CHEMISTRY-A EUROPEAN JOURNAL

On the applicability of LCAO-Xα methods to molecules containing transition metal atoms: The nickel atom and nickel hydride

(2010) Brett I. Dunlap et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accelerating self-consistent field convergence with the augmented Roothaan–Hall energy function

(2010) Xiangqian Hu et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Restrained optimization of broken-symmetry determinants

(2009) Carmen Herrmann et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

The augmented Roothaan–Hall method for optimizing Hartree–Fock and Kohn–Sham density matrices

(2008) Stinne Høst et al.   JOURNAL OF CHEMICAL PHYSICS

CO adsorption on transition metal clusters: Trends from density functional theory

(2008) Constantinos D. Zeinalipour-Yazdi et al.   SURFACE SCIENCE