Published May 14, 2020
| Version v1.7.2
Software
Open
pyscf/pyscf: PySCF v1.7.2 release
Authors/Creators
Authors/Creators
- Qiming Sun
- jdmcclain47
- Peter Koval1
- pulkin
- Timothy Berkelbach2
- Samragni-93
- Alexander Sokolov
- Xiao Wang
- gkc1000
- Sheng Guo3
- yangcal4
- ghb24
- Xing Zhang
- januseriksen5
- Sebastian Wouters
- Nikolay A. Bogdanov6
- Lucas Wagner7
- Zhendong Li8
- Jason Yu
- awhite862
- Mark J. Williamson9
- Maximilian Scheurer10
- Wirawan Purwanto
- Nick Blunt11
- James E T Smith12
- Jan Hermann13
- Bo-Xiao Zheng3
- mbarbry
- latrix
- Hung Pham14
- 1. Simune Atomistics S.L.
- 2. Columbia University and Flatiron Institute
- 3. Princeton University
- 4. California Institute of Technology
- 5. University of Bristol
- 6. MPI FKF
- 7. University of Illinois at Urbana-Champaign
- 8. Beijing Normal University
- 9. Cambridge University
- 10. IWR, Heidelberg University
- 11. University of Cambridge
- 12. University of Colorado Boulder
- 13. FU Berlin
- 14. University of Minnesota, Twin Cities
Description
- Added
- pbc.eph
- State-average CASSCF example
- Spin density analysis to uhf.analyze()
- Passing point group and wfnsym to Dice
- Analytical nuclear gradients for PBC SCF methods (based FFTDF)
- Geometry optimizer and Gradients scanner for pbc
- ccECPs and corresponding basis sets
- Interacting hybrid method i-CCSD/MP2
- Allow FNOs to be specified by number of active virtuals
- Enable frozen natural orbital CC
- Partial Cholesky orthogonalization
- Use requested initial guess in DHF
- Improved
- libxc5 compatibility
- Redundant def2-*-jkfit basis sets were replaced by the def2-universal-jkfit basis
- FCIDUMP reader
- Treatment of breaksym in UHF init_guess function
- literature references and DOIs
- Ensure active orbitals are not changed during MCSCF canonicalization
- Improve linear dependency treatment in projection function in scf/addons.py
- Use customized get_xmat method for x2c if applicable
- Fixed
- Integral bug in magnetizability
- Integer overflow in multigrid
- pbc.mdf h5 file initialization
- density fitting auxiliary basis for cc-pV*Z
- Handle basis and pp for ghost atoms in pbc initialization
- ecp treatments for ghost atoms
- FCI wfnsym initial guess
- SCF initial guess for super-heavy elements
- Initial guess "atom" due to missing basis
- Bugs of prefix ghost
- Handle duplicated primitives in GAMESS WFN writer
Files
pyscf/pyscf-v1.7.2.zip
Files
(44.5 MB)
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|---|---|---|
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Additional details
Related works
- Is supplement to
- https://github.com/pyscf/pyscf/tree/v1.7.2 (URL)