pyscf/pyscf: PySCF v1.6.5 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
- bogdanoff
- Wirawan Purwanto
- Nick Blunt
- Bo-Xiao Zheng
- Jan Hermann
- latrix
- Hung Pham
- Bastien MUSSARD
- James E T Smith
- Xiao Wang
- Chong Sun
- mbarbry
- Xing Zhang
Publication date
November 2019
DOIAbstract
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 optimizatio
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