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DIRAC

by Solvi Bersas — last modified Sep 01, 2010 11:17 AM

a relativistic ab initio electronic structure program

Official documentation

How to run DIRAC on stallo

For running DIRAC you need 3 files: an input file (with the suffix "inp"), a molecule file (with the suffix "mol"), and a run script.

You can find example input files and run script here: http://wiki.ctcc.no/doku.php?id=public:howto:dirac_stallo

How to compile DIRAC on stallo

Please check the DIRAC stallo documentation provided by the Centre for Theoretical and Computational Chemistry: http://wiki.ctcc.no/doku.php?id=public:howto:dirac_stallo#compilation

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