Published March 23, 2018
| Version v1.4.5
Software
Open
sunqm/pyscf: PySCF v1.4.5 release
Authors/Creators
- Qiming Sun
- Timothy Berkelbach
- Alexander Sokolov
- gkc1000
- Sheng Guo1
- ghb24
- Sebastian Wouters2
- Lucas Wagner3
- Zhendong Li
- Mark J. Williamson4
- Wirawan Purwanto
- Nick Blunt5
- Bo-Xiao Zheng1
- latrix
- Jan Hermann
- Bastien MUSSARD
- pulkin
- Susi Lehtola
- Kevin Koh
- januseriksen
- Li Chen6
- Junhao Li7
- Elvira Sayfutyarova
- vijay8
- Michael F. Herbst9
- 1. Princeton University
- 2. brantsandpatents
- 3. University of Illinois at Urbana-Champaign
- 4. Cambridge University
- 5. University of Cambridge
- 6. University of Illinois at Urbana Champaign
- 7. Cornell University
- 8. LCPQ
- 9. IWR, Heidelberg University
Description
- Bugfix
- Numerical grids not converged in ECP integrals
- Python3 compatibility in shci module
Files
sunqm/pyscf-v1.4.5.zip
Files
(6.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:c2df4069cfae2ecaafa7ceaef84e521a
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6.2 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/sunqm/pyscf/tree/v1.4.5 (URL)