Published November 18, 2019
| Version v1.6.5
Software
Open
pyscf/pyscf: PySCF v1.6.5 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
- bogdanoff
- Wirawan Purwanto
- Nick Blunt9
- Bo-Xiao Zheng3
- Jan Hermann10
- latrix
- Hung Pham11
- Bastien MUSSARD12
- James E T Smith13
- Xiao Wang
- Chong Sun14
- mbarbry
- Xing Zhang
- 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
- spin_square method for UCCSD
- Improved
- Handling ".xc = None" (run DFT without exchage)
- Fixed
- Unit conversion bug between eV and wavenumber in TDDFT
- KGHF orbital gradients
- Analytical gradients for implicit solvent model in geometry optimization
Files
pyscf/pyscf-v1.6.5.zip
Files
(39.5 MB)
| Name | Size | Download all |
|---|---|---|
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Additional details
Related works
- Is supplement to
- https://github.com/pyscf/pyscf/tree/v1.6.5 (URL)