NWChem/contrib/quasar/README.md

Using NWChem with Microsoft Quantum Development Kit

Instructions on building and running NWChem are available here.

Alternatively, you can run the NWChem docker image using the instructions at:

The general format of NWChem input files is described here. You can also start with any of the input files in QA/chem_library_tests in the NWChem repository.

NWChem Input File Format

To generate inputs to Microsoft QDK, the NWChem input file currently needs to have the following components:

• echo directive to capture geometry and basis set information

• set tce:print_integrals T directive to obtain one and two electron integrals

• set tce:qorb <#orbitals> directive specifying number of orbitals

• set tce:qela <#alpha electrons> directive specifying number of alpha electrons

• set tce:qelb <#beta electrons> directive specifying number of alpha electrons

• tce block with ccsd directive is needed to obtain initial state suggestions and reference energies

mcscf can be used to extract representative FCI energies. In the absence of mcscf, tce ccsd energies will be used instead.

Generating QDK Input

The output file from running NWChem can be used to generate input to Microsort QDK using the export_chem_library_yaml.py script in this directory as:

$python3 export_chem_library_yaml.py < <nwchem_output_file> > <yaml_output>