Basis-set-exchange

Latest version: v0.10

Safety actively analyzes 683322 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 2 of 5

0.8.9

--------------------
* Adds QChem output converter
* Adds v0 basis sets
* Partridge Uncontracted 1,2,3,4
* NASA Ames cc-*
* Dunning SV/DZ/TZ (including polarization/diffuse/rydberg)
* Binning 641 and 962 (including polarization/diffuse)
* Dunning 'seg-opt'
* Wachters+f
* aug-mcc family
* Adds v1 basis sets
* Sapporo family (deprecated, pre-2012 sets)

0.8.8

--------------------
* Fixes bug in psi4 & qcschema output, where basis sets
were always 'cartesian'
* Adds v1 basis sets
* Sapporo family
* ORP
* acvXz-J family

0.8.7

--------------------
* Adds v0 basis sets
* Sadlej family
* doubly-augmented Dunning (d-aug)
* Sadlej v1 (fixes some errors)
* Adds CP2K output converter
* More consistent transformations of basis set names
* Updates description/notes for basis sets
* LANL
* lehtola_emd
* jensen
* jorge
* Ranasinghe/Petersson

0.8.6

--------------------
* Adds v0 basis sets
* "Ahlrichs" basis sets (PVDZ, TZV, VDZ, VTZ)
* Blaudeau basis sets for K,Ca
* J-coupling basis sets of Sauer (aug-cc-pVTZ-J, pople)
* Misc dunning
* aug-cc-pv7z, pv-6z, pv-7z
* cc-pv8z, cc-pv9z
* aug-pv7z
* cc-p(C)V{DTQ}-F12
* Dyall relativistic basis sets cc-pV{DTQ5}Z(*/sf/*)
* cc-pwCV{T,Q,5}-DK
* STO-3G*
* nlo-v, nmr-dkh, and pt-mdzp of Paschoal
* Cologne DKH2 of Dolg
* Small fix to dalton output converter

0.8.5

--------------------
* Adds v0 basis sets
* Stuttgart family
* WTBS
* Better sorting of shells
* Better "optimize general contractions"

0.8.4

--------------------
* Adds converters
* Molcas
* QCSchema
* Fixes bug in GAMESS-UK converter with SP shells
* Adds v1 of {2,3,4,5,6,7}ZaPa-NR(-CV)
* Adds v0 of NASA AMES ANO basis sets
* Adds revision dates for basis sets
* Add original BSE contributors and dates to notes files

Page 2 of 5

© 2024 Safety CLI Cybersecurity Inc. All Rights Reserved.