On behalf of the cclib development team, we are pleased to
announce the release of cclib 1.5, which is now available for download from
http://cclib.github.io. This is a major update to version 1.4.1 that
includes new functionality and attributes, as well as bug fixes and small
improvements.
cclib is an open source library, written
in Python, for parsing and interpreting the results of computational chemistry
packages. It currently parses output files from 13 different programs: ADF,
DALTON, Firefly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, MOPAC,
NWChem, ORCA, Psi and QChem.
Among other data, cclib
extracts:
* results of SCF,
post-Hartree-Fock, TD-DFT and other calculations
*
coordinates, energies and geometry optimization data
*
information about atomic and molecular orbitals
*
vibrational modes, excited states and transitions
*
charges and electrostatic moments
cclib also
provides some calculation methods for interpreting the electronic properties of
molecules such as:
* Mulliken and Lowdin
population analyses
* Overlap population
analysis
* Mayer's bond
orders
For
information on how to use cclib, see
If you need
help, find a bug, want new features or have any questions, please send an email
to our mailing list:
If
your published work uses cclib, please support its development by citing the
following article:
N. M. O'Boyle, A. L. Tenderholt,
K. M. Langner, cclib: a library for package-independent computational chemistry
algorithms, J. Comp. Chem. 29 (5), 839-845 (2008)
You can also
specifically reference this version of cclib as:
Regards,
The
cclib development
team
———
Summary
of changes since last version:
Support for reading and
writing CJSON files
New parser: cclib now parses MOPAC
files
New attribute time for tracking coordinates in
trajectories
New attribute metadata for miscellaneous
data not in other attributes