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+ Quantum Package is an open-source programming environment for quantum +chemistry, which was built for developpers in order to help the design of new +computational methods, especially in the field of wave function theory.
+ +From the user point of view, Quantum Package proposes a stand-alone path to +use optimized selected configuration interaction methods based on the CIPSI +algorithm that can efficiently approcah full CI quality for relatively large +systems.
+ + + +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 hcn.xyz containing the xyz coordinates.
$ cat << EOF > hcn.xyz
+3
+HCN molecule
+C 0.0 0.0 0.0
+H 0.0 0.0 1.064
+N 0.0 0.0 -1.156
+EOF
+Create the EZFIO database as follows:
+ +qp create_ezfio -b 6-31g hcn.xyz -o hcn
+Run a Hartree-Fock calculation:
+ +qp run SCF | tee scf.out
+The MOs are saved in the EZFIO database. Now freeze the core electrons:
+ +qp set_frozen_core
+And run the CIPSI calculation in the valence full CI space:
+ +qp run fci | tee fci.out
+That’s it!
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