Basis Set Exchange:  A Community Database for Computational Sciences

Abstract

Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other science domains that utilize computational quantum mechanics methods. Providing a shared, Web-accessible environment where researchers can not only download basis sets in their required format but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory. Disciplines Chemistry CommentsReprinted (adapted) Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other science domains that utilize computational quantum mechanics methods. Providing a shared, Web-accessible environment where researchers can not only download basis sets in their required format but browse the data, contribute new basis sets, and ultimately curate and manage the data as a community will facilitate growth of this resource and encourage sharing both data and knowledge. We describe the Basis Set Exchange (BSE), a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities. The BSE leverages and enables continued development of the basis set library originally assembled at the Environmental Molecular Sciences Laboratory.

Structural characterization of gas-phase cysteine and cysteine methyl ester complexes with zinc and cadmium dications by infrared multiple photon dissociation spectroscopy

“…25,26 The def2TZVP basis set and affiliated ECP were obtained from the EMSL basis set exchange. 27 Single-point energy calculations were carried out at the B3LYP, B3LYP-GD3BJ, B3P86, 28 and MP2(full) 29 (where full indicates correlation of all electrons) levels using the 6-311+G(2d,2p) (def2TZVPP) basis sets for Zn (Cd) complexes. Zero point energy (ZPE) corrections scaled by 0.989 were determined in order to provide 0 K relative energies and thermal corrections to free energies at 298 K. For comparison to IRMPD experimental spectra, calculated frequencies were scaled by 0.975, as this factor leads to good agreement between calculated and experimentally well-resolved peaks and is consistent with previous IRMPD studies of metal-amino acid complexes.…”

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

“…As an illustration, Figure 1 shows the radial EMDs of the water dimer and of the monomer (taken as the first molecule in Table 1), computed using HF and the Dunning-style aug-cc-pVTZ basis set [94][95][96] obtained from the ESML basis set exchange. [97,98] Figure 2 shows the difference Compton profile between these systems, which we define as in Ref. [90] as…”

Light-Induced Charge Separation in Densely Packed Donor–Acceptor Coordination Cages

“…[3] The obtained structure was optimized on ωB97XD/def2-SVP DFT level (charge: +5, multiplicity: singlet, with three BF 4 − inside the three internal pockets, no constraints) using the dispersion-corrected ωB97XD functional implemented in Gaussian '09 [4] and the Ahlrich def2-SVP basis set obtained from the EMSL basis set exchange website https://bse.pnl.gov/bse/portal. [5] Hydrogen atoms are omitted for clarity. …”