Published September 16, 2019
| Version v1.6.4
Software
Open
pyscf/pyscf: PySCF v1.6.4 release
Creators
- Qiming Sun
- Peter Koval1
- pulkin
- Timothy Berkelbach2
- jdmcclain47
- Alexander Sokolov
- Sheng Guo3
- gkc1000
- ghb24
- januseriksen4
- Sebastian Wouters5
- Lucas Wagner6
- Zhendong Li7
- Jason Yu
- yangcal
- Mark J. Williamson8
- awhite862
- Wirawan Purwanto
- bogdanoff
- Nick Blunt9
- Bo-Xiao Zheng3
- Jan Hermann10
- latrix
- Hung Pham11
- Bastien MUSSARD12
- James E T Smith13
- Xiao Wang
- Chong Sun14
- vonDonnerstein
- mbarbry
- 1. Simune Atomistics S.L.
- 2. Columbia University and Flatiron Institute
- 3. Princeton University
- 4. University of Bristol
- 5. brantsandpatents
- 6. University of Illinois at Urbana-Champaign
- 7. Beijing Normal University
- 8. Cambridge University
- 9. University of Cambridge
- 10. FU Berlin
- 11. University of Minnesota, Twin Cities
- 12. University of Colorado at Boulder
- 13. University of Colorado Boulder
- 14. California Institute of Technology
Description
- Added
- aug-cc-pwCV*Z basis
- Improved
- Memory footprint of FCI module
- Mole.spin initialization. A guess can be made for spin multiplicity based on neutral system.
- Fixed
- PBC SCF orbital canonicalization
- Missed complex conjugation in HF/KS modules
- SHCI runtime directory
- Normalization issue for Cartesian basis in Molden output
- cc-pwCV5Z basis
Files
pyscf/pyscf-v1.6.4.zip
Files
(39.5 MB)
| Name | Size | Download all |
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md5:3489c941441f64002cd11264d73080f5
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39.5 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/pyscf/pyscf/tree/v1.6.4 (URL)