cclib: A library for package-independent computational chemistry algorithms Export

@article{citeulike:3925974, abstract = {There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package despite being generally applicable to the results of calculations by any package. Here we present cclib, a platform for the development of package-independent computational chemistry algorithms. Files from several versions of multiple electronic structure packages are automatically detected, parsed, and the extracted information converted to a standard internal representation. A number of population analysis algorithms have been implemented as a proof of principle. In addition, cclib is currently used as an input filter for two GUI applications that analyze output files: PyMOlyze and GaussSum. {\copyright} 2007 Wiley Periodicals, Inc. J Comput Chem, 2008}, address = {Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom; Department of Chemistry, Stanford University, Stanford, California 94305; Institute of Physical and Theoretical Chemistry, Wroc\ław University of Technology, Wyb. Wyspianskiego 27, 50-370 Wroc\ław, Poland}, author = {O'Boyle, Noel M. and Tenderholt, Adam L. and Langner, Karol M.}, citeulike-article-id = {3925974}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.20823}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/116316435/ABSTRACT}, doi = {10.1002/jcc.20823}, journal = {Journal of Computational Chemistry}, keywords = {ab-initio, chemistry, computation, software}, number = {5}, pages = {839--845}, posted-at = {2009-01-22 23:37:40}, priority = {2}, title = {cclib: A library for package-independent computational chemistry algorithms}, url = {http://dx.doi.org/10.1002/jcc.20823}, volume = {29}, year = {2008} }

TY - JOUR ID - citeulike:3925974 L3 - citeulike-article-id:3925974 N2 - There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package despite being generally applicable to the results of calculations by any package. Here we present cclib, a platform for the development of package-independent computational chemistry algorithms. Files from several versions of multiple electronic structure packages are automatically detected, parsed, and the extracted information converted to a standard internal representation. A number of population analysis algorithms have been implemented as a proof of principle. In addition, cclib is currently used as an input filter for two GUI applications that analyze output files: PyMOlyze and GaussSum. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008 IS - 5 JF - Journal of Computational Chemistry AD - Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom; Department of Chemistry, Stanford University, Stanford, California 94305; Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wyb. Wyspianskiego 27, 50-370 Wrocław, Poland EP - 845 TI - cclib: A library for package-independent computational chemistry algorithms VL - 29 SP - 839 KW - ab-initio KW - chemistry KW - computation KW - software AU - O'Boyle, Noel AU - Tenderholt, Adam AU - Langner, Karol PY - 2008/// UR - http://dx.doi.org/10.1002/jcc.20823 ER -