QP terminal

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

You may need to tell your web browser you accept to load insecure scripts to see the terminal.

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!