You can try Quantum Package in the terminal below. To configure the terminal for your favorite text editor, set the `EDITOR` environment variable:

    export EDITOR=vim

Here is an example of a few commands you can run to get the Full-CI energy of the HCN molecule.

First create a file named `be.zmt` containing the z-matrix of a Beryllium atom.

    echo be > be.zmt

Create the EZFIO database as follows:

    qp create_ezfio -b cc-pvtz be.zmt -o be

Run a Hartree-Fock calculation:

    qp run scf | tee scf.out

The MOs are saved in the EZFIO database.

Now run the CIPSI calculation in the full CI space:

    qp run fci | tee fci.out

That’s it!

- ← Previous Post