Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals

Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields

(2022) Simon Blaschke et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals

(2022) Anna Kristina Schnack-Petersen et al.   JOURNAL OF CHEMICAL PHYSICS

Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

(2021) Tianyuan Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals

(2021) Sophia Burger et al.   JOURNAL OF CHEMICAL PHYSICS

A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals

(2021) Tommaso Nottoli et al.   MOLECULAR PHYSICS

Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals

(2021) Tommaso Nottoli et al.   Journal of Chemical Theory and Computation

Coupled-cluster techniques for computational chemistry: The CFOUR program package

(2020) Devin A. Matthews et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient algorithm for Cholesky decomposition of electron repulsion integrals

(2019) Sarai D. Folkestad et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

(2019) Xintian Feng et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled-cluster theory for atoms and molecules in strong magnetic fields

(2015) Stella Stopkowicz et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

(2014) Mickaël G. Delcey et al.   JOURNAL OF CHEMICAL PHYSICS

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

(2013) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

Density fitting with auxiliary basis sets from Cholesky decompositions

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

Method specific Cholesky decomposition: Coulomb and exchange energies

(2008) Linus Boman 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

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