sunqm/pyscf: PySCF v1.3.3 release
- Qiming Sun
- Timothy Berkelbach
- Alexander Sokolov
- gkc1000
- Sheng Guo
- ghb24
- Sebastian Wouters
- jdmcclain47
- Zhendong Li
- Wirawan Purwanto
- Nick Blunt
- Bo-Xiao Zheng
- latrix
- Mark Williamson
- pulkin
- Jan Hermann
- Li Chen
- Junhao Li
- Elvira Sayfutyarova
- vijay
- Lucas Wagner
Publication date
July 2017
DOIAbstract
Bugfix GIAO contributions to the off diagonal part of nmr tensor. Handle zero core electrons in ECP parser. Handle zero occupied orbitals in CCSD module. Handle 1-electron system in UHF. Fix orbital ordering in SCF canonicalization when point group symmetry is used. Fix the missing fov term in UCCSD intermediates. Fix pbc atomic grids for low dimensional system. Avoid negative hessian in second order SCF solver. Fix bug in fci solver when system has cylinder spatial symmetry Fix eval_rho for GGA functional for non-hermitian density matri
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