Saturday, 23 February 2013

cclib 1.1 and GaussSum 2.2.6 released

cclib is a Python library for parsing for analysing comp chem log files from many different QM packages. GaussSum is a GUI that uses cclib to monitor the progress of comp chem calculations and calculate predicted spectra for comparison with experimental results. cclib is the work of Adam Tenderholt, Karol Langner and myself, while GaussSum is just by me.

New releases of both of these are now available for download at their respective websites: and For help, email or Here's what's new in these releases:

cclib 1.1
New Features:
  • Add progress info for all parsers
  • Support ONIOM calculations in Gaussian (Karen Hemelsoet)
  • New attribute atomcharges extracts Mulliken and Lowdin atomic charges if present
  • New attribute atomspins extracts Mulliken and Lowdin atomic spin densities if present
  • New thermodynamic attributes: freeenergy, temperature, enthalpy (Edward Holland)
  • Extract PES information: scanenergies, scancoords, scanparm, scannames (Edward Holland)
  •  Handle coupled cluster energies in Gaussian 09 (Björn Dahlgren)
  •  Vibrational displacement vectors missing for Gaussian 09 (Björn Dahlgren)
  • Fix problem parsing vibrational frequencies in some GAMESS-US files
  • Fix missing final scfenergy in ADF geometry optimisations
  • Fix missing final scfenergy for ORCA where a specific number of SCF cycles has been specified
  • ORCA scfenergies not parsed if COSMO solvent effects included
  • Allow spin unrestricted calculations to use the fragment MO overlaps correctly for the MPA and CDA calculations
  • Handle Gaussian MO energies that are printed as a row of asterisks (Jerome Kieffer)
  • Add more explicit license notices, and allow LGPL versions after 2.1
  • Support Firefly calculations where nmo != nbasis (Pavel Solntsev)
  • Fix problem parsing vibrational frequency information in recent GAMESS (US) files (Chengju Wang)
  • Apply patch from Chengju Wang to handle GAMESS calculations with more than 99 atoms
  • Handle Gaussian files with more than 99 atoms having pseudopotentials (Björn Baumeier)
GaussSum 2.2.6
New Features:
  • A patch from Thomas Pijper was integrated to enable calculation of Raman intensities (from Raman activity).
  • Support has been added for calculating charge density changes for unrestricted calculations (requested by Phil Schauer).
  • Blank lines in Groups.txt are now ignored.
  • Parser updated to cclib 1.1

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