Published November 13, 2017
| Version v1.4.1
Software
Open
sunqm/pyscf: PySCF v1.4.1 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 Williamson5
- Bo-Xiao Zheng1
- latrix
- Jan Hermann
- Bastien MUSSARD
- pulkin
- Kevin Koh
- januseriksen
- Susi Lehtola
- 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
- Bugfix
- meta-GGA functional detection code in XC parser
- Orbital symmetry label in mcscf initial guess projection
- Eigenvalue ordering for Davidson eigensolver
- Madelung constant of non-orthogonal lattice
- Convergence of Madelung constant for huge number of k-points samples
- basis parser for Pople-type basis
- RCCSD when running large number of virtual orbitals on small memory machine
Files
sunqm/pyscf-v1.4.1.zip
Files
(5.9 MB)
| Name | Size | Download all |
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md5:54c12e902a190e62f98113245b94f7b7
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Additional details
Related works
- Is supplement to
- https://github.com/sunqm/pyscf/tree/v1.4.1 (URL)