Automated Conversion of Basis Sets

The PSI3 package is distributed with a Perl-based utility, named g94_2_PSI3, which will convert basis sets from the Gaussian ('94 or later) format to PSI3 format automatically. This utility is especially useful for basis sets downloaded from the EMSL database at http://www.emsl.pnl.gov/forms/basisform.html. To use this utility, save the desired basis set to a file (e.g., g94_basis.dat) in the Gaussian format. Then execute:

g94_2_PSI3 < g94_basis.dat > basis.dat

You may either incorporate the results from the basis.dat file into your input file as described above, or place the results into a global basis.dat file. Be sure to surround the basis-set definition with the basis:() keyword (as shown in the above examples) or input parsing errors will result.