Published August 9, 2017
| Version v1.3.4
Software
Open
sunqm/pyscf: PySCF v1.3.4 release
Authors/Creators
- Qiming Sun
- Timothy Berkelbach
- Alexander Sokolov
- gkc1000
- Sheng Guo1
- ghb24
- Sebastian Wouters2
- jdmcclain47
- Lucas Wagner3
- Zhendong Li
- Wirawan Purwanto
- Nick Blunt4
- Mark Williamson5
- Bo-Xiao Zheng1
- latrix
- Jan Hermann
- pulkin
- Bastien MUSSARD
- Li Chen6
- Kevin Koh
- Junhao Li7
- Elvira Sayfutyarova
- vijay8
- januseriksen
- 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. @google
- 8. LCPQ
Description
- Bugfix
- For ROHF reference, CCSD function takes UCCSD method.
- Handle zero beta electrons in UCCSD.
- Fix bug in FCI solver when system has Dooh symmetry.
- Fix bug in KUHF gradients which affects newton SCF convergence.
- Fix bug in gradients of PM localization which affects convergence.
- Fix "hcore" initial guess for KHF.
- Fix bug in Mulliken pop analysis caused by wrong overlap matrix for PBC calculations.
- Improvements
- Handle ghost atom in HF initial guess.
- Remove special treatments on CIAH negative hessians which often cause convergence problem
- Memory usage in CISD
- Proper treatment of ECP/PP in Mulliken pop analysis
Unless critical errors were found, this is the last release of 1.3 branch.
Files
sunqm/pyscf-v1.3.4.zip
Files
(4.0 MB)
| Name | Size | Download all |
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md5:029ead0509c1e35276cf27dab3e374bc
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Additional details
Related works
- Is supplement to
- https://github.com/sunqm/pyscf/tree/v1.3.4 (URL)