Basis-set-exchange

Latest version: v0.11

Safety actively analyzes 707375 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 1 of 5

0.11

--------------------
* Python 3.13 compatibility
* Fixed gaussian system format
* Fixed various references and descriptions
* Added basis sets:
* Dyall dz, tz, and qz basis sets
* 10s10p10d10f protonic auxiliary basis
* Grimme vDZP basis for wB97X-3c method
* Positronic basis sets of Moncada et al
* nZaP basis sets of Zhong, Barnes and Petersson
* PAW basis sets by Huang et al.
* Jorge DZP-ZORA & TZP-ZORA

0.10

--------------------
* Python 3.12 compatibility
* Fixes Molpro reader
* Fixes varous references and docs
* Added basis sets:
* protonic basis sets by Yu, Pavosevic and Hammes-Schiffer
* even-tempered 8s8p8d protonic basis

0.9

--------------------
* AutoAux (ability to dynamically generate auxiliary basis set)
* Formats
* FHI-aims
* MolCAS RICDLib format (reader & writer)
* Gaussian system library format
* MolPro
* Added basis sets
* 6-31G* and 6-311G** RIFIT
* More HGBS
* Jensen ccX
* (A)TZP-ZORA
* demon2k dzvp-gga
* Koga unpolarized basis sets

0.8.13

--------------------
* Fix for molcas writer (issue 104)
* Ability to extend dunning augmentation (d-aug, t-aug, etc)
* Ability to create truhlar 'calendar' basis sets
* More fixes for validation
* Add v1 basis sets
* cc-pV5Z-F12
* cc-pV{D,T,Q,5}Z-rev2
* (aug-)cc-pwCV{D,T,Q,5}Z-RIFIT
* (A)HGBS
* SAP
* Fix "pages" entry in bibtex (issue 114)
* Fix psi4 output for L >= 7

0.8.12

--------------------
* Better dectection of duplicate shells within general contractions
* Adds RIS output for references
* Add v0 basis sets
* Roos augmented ANO DZ/TZ
* Dunning F12 RIFIT
* Add v1 basis sets
* Jensen (aug-)pcH
* ANO-R (including ANO-R{0,1,2,3})
* ANO-RCC-{MB,VDZ,VDZP,VTZ,VTZP,VQZP} from Molcas
* Fixes Sm p-shell in cc-pwCVQZ-DK3 (creates v2)
* Major refactor of readers/writers
* Adds lots of testing/validation to readers
* Moves readers out of curation.
* Renames output converters to writers
* Adds additional validation to data via schema and the
validator module
* Adds functionality for converting between basis set formats

0.8.11

--------------------
* Adds PQS output converter
* Adds Endnote reference converter
* Adds v1 basis sets
* Zorilla SBO4-SZ-3G and SBO4-DZ(d)-3G
* DFO of Porezag/Pederson
* ANO-DK3

Page 1 of 5

© 2025 Safety CLI Cybersecurity Inc. All Rights Reserved.