Published May 14, 2020 | Version v1.7.2
Software Open

pyscf/pyscf: PySCF v1.7.2 release

  • 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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