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David Koes edited paragraph_textit_Ab_initio_Calcuation__.tex
about 8 years ago
Commit id: ea9a9deee159503582a67613fd64e024c8688b10
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\paragraph{Helper Applications}
FragIt \cite{Steinmann_2012} generates fragments of large molecules to use as input files in quantum chemistry programs that support fragment based methods.
cclib \cite{O_boyle_2008} provides a consistent interface for parsing and interpreting the results of a number of quantum chemistry packages.
\paragraph{Visualization}
CCP1GUI provides a graphical user interface to various computational chemistry codes with an emphasis on integration with the GAMESS-UK quantum chemistry program.