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Qiskit Aqua Chemistry

Electronic structure driver for PyQuante2

PyQuante2 is an open-source library for computational chemistry, see https://github.com/rpmuller/pyquante2 for installation instructions and its licensing terms.

This driver contains a couple of methods here, in transform.py, from Pyquante1, which was licensed under a modified BSD license

This driver requires PyQuante2 to be installed and available for Qiskit Aqua Chemistry to access/call.

Note: molecular dipole moment is not computed by Qiskit Aqua Chemistry when using this driver.

Input file example

To configure a molecule on which to do a chemistry experiment with Qiskit Aqua Chemistry create a PYQUANTE section in the input file as per the example below. Here the molecule, basis set and other options are specified as key value pairs. The molecule is a list of atoms in xyz coords separated by semi-colons ';'.

&PYQUANTE
  atoms=H .0 .0 .0; H .0 .0 0.74
  units=Angstrom
  charge=0
  multiplicity=1
  basis=sto3g
&END