Straightforward and Accurate Automatic Auxiliary Basis Set Generation for Molecular Calculations with Atomic Orbital Basis Sets

Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections

(2021) József Csóka et al.   JOURNAL OF CHEMICAL PHYSICS

Polarized Gaussian basis sets from one-electron ions

(2020) Susi Lehtola   JOURNAL OF CHEMICAL PHYSICS

Psi4 1.4: Open-source software for high-throughput quantum chemistry

(2020) Daniel G. A. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

An Overview of Self-Consistent Field Calculations Within Finite Basis Sets

(2020) Susi Lehtola et al.   MOLECULES

Modern quantum chemistry with [Open]Molcas

(2020) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules

(2019) Susi Lehtola   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Fully numerical Hartree‐Fock and density functional calculations. I. Atoms

(2019) Susi Lehtola   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

(2019) Benjamin P. Pritchard et al.   Journal of Chemical Information and Modeling

Curing basis set overcompleteness with pivoted Cholesky decompositions

(2019) Susi Lehtola   JOURNAL OF CHEMICAL PHYSICS

Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Δ Self-Consistent-Field Approach

(2018) Maximilien A. Ambroise et al.   Journal of Chemical Theory and Computation

Automatic Generation of Auxiliary Basis Sets

(2017) Georgi L. Stoychev et al.   Journal of Chemical Theory and Computation

W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods

(2017) Amir Karton et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

BAGEL: Brilliantly Advanced General Electronic-structure Library

(2017) Toru Shiozaki   Wiley Interdisciplinary Reviews-Computational Molecular Science

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations

(2016) Susi Lehtola et al.   Journal of Chemical Theory and Computation

Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm

(2015) Samuel Manzer et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

(2015) Arvid Conrad Ihrig et al.   NEW JOURNAL OF PHYSICS

Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations

(2015) Arnim Hellweg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CCSD(T)/CBS atomic and molecular benchmarks for H through Ar

(2013) Duminda S. Ranasinghe et al.   JOURNAL OF CHEMICAL PHYSICS

Contraction of completeness-optimized basis sets: Application to ground-state electron momentum densities

(2013) Susi Lehtola et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G** and 6-311G** Basis Sets for First-, Second-, and Third-Row Elements

(2013) Masato Tanaka et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Gaussian basis sets for molecular applications

(2012) J. Grant Hill   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Completeness-optimized basis sets: Application to ground-state electron momentum densities

(2012) Jussi Lehtola et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Water clusters to nanodrops: a tight-binding density functional study

(2012) Pere Miró et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the low-rank approximation by the pivoted Cholesky decomposition

(2011) Helmut Harbrecht et al.   APPLIED NUMERICAL MATHEMATICS

Calculation of isotropic Compton profiles with Gaussian basis sets

(2011) Jussi Lehtola et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Variational fitting methods for electronic structure calculations

(2010) Brett I. Dunlap et al.   MOLECULAR PHYSICS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Ab InitioDensity Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

(2009) Jonas Boström et al.   Journal of Chemical Theory and Computation