Info: Zenodo’s user support line is staffed on regular business days between Dec 23 and Jan 5. Response times may be slightly longer than normal.

There is a newer version of the record available.

Published July 6, 2017 | Version v1.3.3
Software Open

sunqm/pyscf: PySCF v1.3.3 release

Creators

  • 1. Princeton University
  • 2. brantsandpatents
  • 3. Lawrence Berkeley National Laboratory
  • 4. Cambridge University
  • 5. University of Illinois at Urbana Champaign
  • 6. @google
  • 7. LCPQ
  • 8. University of Illinois at Urbana-Champaign

Description

Bugfix

  • GIAO contributions to the off diagonal part of nmr tensor.
  • Handle zero core electrons in ECP parser.
  • Handle zero occupied orbitals in CCSD module.
  • Handle 1-electron system in UHF.
  • Fix orbital ordering in SCF canonicalization when point group symmetry is used.
  • Fix the missing fov term in UCCSD intermediates.
  • Fix pbc atomic grids for low dimensional system.
  • Avoid negative hessian in second order SCF solver.
  • Fix bug in fci solver when system has cylinder spatial symmetry
  • Fix eval_rho for GGA functional for non-hermitian density matrix

Files

sunqm/pyscf-v1.3.3.zip

Files (4.0 MB)

Name Size Download all
md5:ffd7ca053ffd4c5dc0e31104d9ac5bf0
4.0 MB Preview Download

Additional details

Related works

Is supplement to
https://github.com/sunqm/pyscf/tree/v1.3.3 (URL)