https://bugzilla.redhat.com/show_bug.cgi?id=2349019
Bug ID: 2349019
Summary: Review Request: python-basis_set_exchange - A
repository for quantum chemistry basis sets
Product: Fedora
Version: rawhide
Hardware: All
OS: Linux
Status: NEW
Component: Package Review
Severity: medium
Priority: medium
Assignee: nobody(a)fedoraproject.org
Reporter: susi.lehtola(a)iki.fi
QA Contact: extras-qa(a)fedoraproject.org
CC: package-review(a)lists.fedoraproject.org
Target Milestone: ---
Classification: Fedora
Spec URL: https://jussilehtola.fedorapeople.org/python-basis_set_exchange.spec
SRPM URL:
https://jussilehtola.fedorapeople.org/python-basis_set_exchange-0.11-1.fc41…
Fedora Account System Username: jussilehtola
Description:
This project is a library containing basis sets for use in quantum
chemistry calculations. In addition, this library has functionality
for manipulation of basis set data.
The goal of this project is to create a consistent, thoroughly curated
database of basis sets, and to provide a standard nomenclature for
quantum chemistry.
The data contained within this library is being thoroughly evaluated
and checked against relevant literature, software implementations, and
other databases when available. The original data from the PNNL Basis
Set Exchange is also available.
This library is used to form the backend of the new Basis Set Exchange
website.
This project is a collaboration between the Molecular Sciences
Software Institute (https://molssi.org) and the Environmental
Molecular Sciences Laboratory (https://www.emsl.pnl.gov)
When publishing results obtained from use of the Basis Set Exchange
software, please cite:
* A New Basis Set Exchange: An Open, Up-to-date Resource for the
Molecular Sciences Community Benjamin P. Pritchard, Doaa Altarawy,
Brett Didier, Tara D. Gibson, and Theresa L. Windus
J. Chem. Inf. Model. 2019, 59(11), 4814-4820
doi:10.1021/acs.jcim.9b00725
For citing the previous EMSL/PNNL Basis Set Exchange, please cite the
following references:
* The Role of Databases in Support of Computational Chemistry
Calculations, Feller, D., J. Comp. Chem. 1996, 17(13), 1571-1586,
doi:10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
* Basis Set Exchange: A Community Database for Computational Sciences
Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L.,
Gurumoorthi, V., Chase, J., Li, J., and Windus,
T.L. J. Chem. Inf. Model. 2007, 47(3), 1045-1052,
doi:10.1021/ci600510
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