sunqm/pyscf: PySCF v1.5.3 release
- Qiming Sun
- Timothy Berkelbach
- Peter Koval
- Alexander Sokolov
- jdmcclain47
- Sheng Guo
- gkc1000
- ghb24
- Sebastian Wouters
- januseriksen
- Lucas Wagner
- Zhendong Li
- Mark J. Williamson
- Wirawan Purwanto
- Nick Blunt
- Bo-Xiao Zheng
- Jan Hermann
- latrix
- Bastien MUSSARD
- bogdanoff
- pulkin
- Susi Lehtola
- Kevin Koh
- Hung Pham
- Paul J. Robinson
- Michael F. Herbst
- Li Chen
- Junhao Li
- Fionn Malone
- Elvira Sayfutyarova
Publication date
September 2018
DOIAbstract
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 librar
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