A program to carry out spin contamination checks, analysis, and related models.

To run a calculation from a Gaussian matrix element file named matrixFile.mat, use the command

spinContaminationChecker.exe matrixFile.mat

An optional second command line argument can be given to set a print flag. If the print flag is set to -1, then DEBUG print mode is turned on. The default print flag value is 0.

An optional third command line arguement can be given to set the number of openMP processes to use (assuming an openMP version has been compiled). By default, this value is set to 1, or serial mode.

As an example, to run a calculation from a Gaussian matrix element file named matrixFile.mat at print level 1 with 48 cores one uses the command

spinContaminationChecker.exe matrixFile.exe 1 48