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.

Full-CI calculation

 Posted on February 5, 2019
Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file. [Read More]

Hartree-Fock calculation

 Posted on February 4, 2019
  1. Enter in qpsh mode for auto completion
~/your_path_to_qp/bin/qpsh
  1. Create an EZFIO DATA BASE from .xyz
qp create_ezfio -b 6-31g hcn.xyz
  1. Run a HF calculation on the EZFIO and put the output in a file
qp run scf | tee hcn.ezfio.scf.out

Installation

 Posted on February 3, 2019
Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables [Read More]