On behalf of the cclib development team, we are pleased to announce the release of cclib 1.6.1, which is now available for download from https://cclib.github.io. This is a minor update to version 1.6 that includes some 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 15 different programs: ADF, DALTON, Firefly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, MOLCAS, MOPAC, NWChem, ORCA, Psi, QChem and Turbomole.
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, electrostatic moments and polarizabilities
(For a complete list see https://cclib.github.io/data.html).
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 a complete list see https://cclib.github.io/methods.html).
For information on how to use cclib, see our documentation at https://cclib.github.io.
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:
Eric Berquist, Karol M. Langner, Noel M. O'Boyle, and Adam L. Tenderholt. Release of cclib version 1.6. 2018. https://dx.doi.org/10.5281/zenodo.1407790
The cclib development team
Summary of changes since last version:
* New attributes nsocoeffs and nsooccnos for natural spin orbital coefficients (Shiv Upadhyay)
* New methods for alpha and beta electron counts (Jaime Rodríguez-Guerra)
* Support coreelectrons attribute in Molcas (Kunal Sharma)
* Support etoscs for response calculations in Dalton (Peter Reinholdt)
* Updated testing framework (Jaime Rodríguez-Guerra, Maxim Stolyarchuk and others)
* Many other minor improvements and bug fixes from Alessandro Genova, Felipe S. S. Schneider and others