Published September 6, 2018
| Version v1.5.3
Software
Open
sunqm/pyscf: PySCF v1.5.3 release
Authors/Creators
- Qiming Sun
- Timothy Berkelbach
- Peter Koval1
- Alexander Sokolov
- jdmcclain47
- Sheng Guo2
- gkc1000
- ghb24
- Sebastian Wouters3
- januseriksen
- Lucas Wagner4
- Zhendong Li
- Mark J. Williamson5
- Wirawan Purwanto
- Nick Blunt6
- Bo-Xiao Zheng2
- Jan Hermann
- latrix
- Bastien MUSSARD
- bogdanoff
- pulkin
- Susi Lehtola
- Kevin Koh
- Hung Pham7
- Paul J. Robinson
- Michael F. Herbst8
- Li Chen9
- Junhao Li10
- Fionn Malone11
- Elvira Sayfutyarova
- 1. Donostia International Physics Center
- 2. Princeton University
- 3. brantsandpatents
- 4. University of Illinois at Urbana-Champaign
- 5. Cambridge University
- 6. University of Cambridge
- 7. University of Minnesota, Twin Cities
- 8. IWR, Heidelberg University
- 9. University of Illinois at Urbana Champaign
- 10. Cornell University
- 11. LLNL
Description
- Bugfix
- get_jk prescreen for non-hermitian density matrices.
- Inaccurate estimation of memory usage in ccsd rdm.
- Frozen orbital EA-EOM-KRCCSD
- IOError due to 4GB chunk size limit in HDF5 library
Files
sunqm/pyscf-v1.5.3.zip
Files
(18.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:94111ce1da337fcd281aef73e5f16024
|
18.6 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/sunqm/pyscf/tree/v1.5.3 (URL)