pyscf/pyscf: PySCF v1.6.4 release
- Qiming Sun
- Peter Koval
- pulkin
- Timothy Berkelbach
- jdmcclain47
- Alexander Sokolov
- Sheng Guo
- gkc1000
- ghb24
- januseriksen
- Sebastian Wouters
- Lucas Wagner
- Zhendong Li
- Jason Yu
- yangcal
- Mark J. Williamson
- awhite862
- Wirawan Purwanto
- bogdanoff
- Nick Blunt
- Bo-Xiao Zheng
- Jan Hermann
- latrix
- Hung Pham
- Bastien MUSSARD
- James E T Smith
- Xiao Wang
- Chong Sun
- vonDonnerstein
- mbarbry
Publication date
September 2019
DOIAbstract
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 basi
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