A full-pivoting algorithm for the Cholesky decomposition of two-electron repulsion and spin-orbit coupling integrals

Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides

(2016) Daniel Aravena et al.   Journal of Chemical Theory and Computation

Libcint: An efficient general integral library for Gaussian basis functions

(2015) Qiming Sun   JOURNAL OF COMPUTATIONAL CHEMISTRY

Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules

(2015) Matteo Piccardo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Dalton quantum chemistry program system

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

A Mononuclear Dysprosium Complex Featuring Single-Molecule-Magnet Behavior

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

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Cholesky decomposition of the two-electron integral matrix in electronic structure calculations

(2008) I. Røeggen et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic derivatives for the Cholesky representation of the two-electron integrals

(2008) Francesco Aquilante 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

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

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