Published December 7, 2017
| Version v1.4.2
Software
Open
sunqm/pyscf: PySCF v1.4.2 release
Authors/Creators
- Qiming Sun
- Timothy Berkelbach
- Alexander Sokolov
- jdmcclain47
- gkc1000
- Sheng Guo1
- ghb24
- Sebastian Wouters2
- Lucas Wagner3
- Zhendong Li
- Wirawan Purwanto
- Nick Blunt4
- Mark J. Williamson5
- Bo-Xiao Zheng1
- latrix
- Jan Hermann
- Bastien MUSSARD
- pulkin
- Susi Lehtola
- Kevin Koh
- januseriksen
- Li Chen6
- Junhao Li7
- Elvira Sayfutyarova
- vijay8
- 1. Princeton University
- 2. brantsandpatents
- 3. University of Illinois at Urbana-Champaign
- 4. Lawrence Berkeley National Laboratory
- 5. Cambridge University
- 6. University of Illinois at Urbana Champaign
- 7. Cornell University
- 8. LCPQ
Description
- Added
- Frank Jensen, Polarization consistent basis sets
- Improved
- Memory usage of pbc KHF calculation when HF exchange is computed with FFTDF
- Bugfix
- pyberny interface
- PBC GDF initialization for hybrid functional
- guess of wfn symmetry for given fci wfn
- Entropy of Gaussian smearing
- k-point RCCSD for non-canonical HF reference
Files
sunqm/pyscf-v1.4.2.zip
Files
(6.2 MB)
| Name | Size | Download all |
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md5:ca1c99d70df9176789511134b6398a2f
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Additional details
Related works
- Is supplement to
- https://github.com/sunqm/pyscf/tree/v1.4.2 (URL)