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QISKit ACQUA Chemistry

Electronic structure driver for PSI4

PSI4 is an open-source program for computational chemistry, see http://www.psicode.org/ for downloads and its licensing terms.

This driver requires PSI4 to be installed and available for QISKit ACQUA Chemistry to access/run. Once download and installed the executable psi4 should be on the Path. If not make sure that it is so the driver can find the psi4 executable

Input file example

To configure a molecule on which to do a chemistry experiment with QISKit ACQUA Chemistry create a PSI4 section in the input file as per the example below. Here the molecule, basis set and other options are specified according to PSI4

&PSI4
molecule h2 {
   0 1
   H 0.0 0.0 0.0
   H 0.0 0.0 0.74
}

set {
  basis sto-3g
  scf_type pk
}
&END