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ORCA

Running ORCA with pDynamo

ORCA is a general purpose ab initio and DFT quantum chemistry program that can be used in conjunction with pDynamo either as a stand-alone QC model or as part of a hybrid potential. An example of ORCA's use is provided in the release in the file, tutorials/orca/ORCAExample.py.

ORCA is a separate program that is obtained and installed independently of pDynamo. Full details are given on the ORCA web site [here]. Once installed, ORCA should be ready to use with pDynamo as long as the directory where the ORCA executables have been put is defined as part of the user's PATH variable.

ORCA can also be run in parallel from within pDynamo. This requires that: (i) the OpenMPI library that the parallel version of ORCA needs is installed on the user's system; and (ii) the number of processors be specified when instantiating the class QCModelORCA. This can be done via the argument, PALn, where n is the number of processors, or, more generally, with an option block of the form %pal nprocs 12 end. Further details may be found in the example.