Curing basis set overcompleteness with pivoted Cholesky decompositions

Off-center Gaussian functions: Applications toward larger basis sets, post-second-order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions

(2018) Miroslav Melicherčík et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Excess Electrons Bound to Molecular Systems with a Vanishing Dipole but Large Molecular Quadrupole

(2014) Thomas Sommerfeld et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

(2013) Miroslav Melicherčík et al.   Journal of Chemical Theory and Computation

ERKALE-A flexible program package for X-ray properties of atoms and molecules

(2012) Jussi Lehtola et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the low-rank approximation by the pivoted Cholesky decomposition

(2011) Helmut Harbrecht et al.   APPLIED NUMERICAL MATHEMATICS

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

(2011) Ewa Papajak et al.   Journal of Chemical Theory and Computation

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