upward

Gaussian-type orbitals

EMSL Basis Set Exchange


R Sure, J G Brandenburg, S Grimme, Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources, ChemistryOpen 5, 94 (2016)

E R Davidson, D Feller, Basis set selection for molecular calculations, CR 86, 681 (1986)

I Shavitt, The gaussian function in calculations of statistical mechanics and quantum mechanics, in Methods in Computational Physics, ed B Alder, S Fernbach, M Rotenberg, vol 2, p 1 (AP, 1963)


F Weigend, R Ahlrichs, Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy, PCCP 7, 3297 (2005) – Ahlrichs set, Def2SV etc

N P Labello, A M Ferreira, H A Kurtz, An Augmented Effective Core Potential Basis Set for the Calculation of Molecular Polarizabilities, JCC 26, 1464 (2005)

C E Check, T O Faust, J M Bailey, B J Wright, T M Gilbert, L S Sunderlin, Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements, JPCA 105, 8111 (2001) – LANL2DZ set

E R Davidson, Comment on "Comment on Dunning's correlation-consistent basis sets", CPL 260, 514 (1996) – Dunning set in Gaussian, cc-pVDZ etc

T R Cundari, W J Stevens, Effective core potential methods for the lanthanides, JCP 98, 5555 (1993) – Stevens set, CEP-31G etc

N Godbout, D R Salahub, J Andzelm, E Wimmer, Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation, Canadian J Chem 70, 560 (1992) – DGauss set, DGDZVP etc

Basis set convergence

J Witte, J B Neaton, M Head-Gordon, Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory, JCP 144, 194306 (2016)

M S Marshall, L A Burns, C D Sherrill, Basis set convergence of the coupled-cluster correction, dCCSD(T)-MP2: Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases, JCP 135, 194102 (2011) – zip

A Halkier, T Helgaker, P Jorgensen, W Klopper, J Olsen, Basis-set convergence of the energy in molecular Hartree-Fock calculations, CPL 302, 437 (1999)


V Vasilyev, Complete Basis Set Limit Extrapolation Calculator (2017)

Integrals

S Reine, T Helgaker, R Lindh, Multi-electron integrals, WIREs Comput Mol Sci 2, 290 (2012)

P M W Gill, Molecular integrals over gaussian basis functions, AQC 25, 141 (1994) – google