https://quantumpackage.github.io/qp2/ Recent content on Quantum Package Hugo -- gohugo.io quantum.package@gmail.com quantum.package@gmail.com Tue, 05 Feb 2019 16:39:50 +0100 https://quantumpackage.github.io/qp2/post/full-ci/ Tue, 05 Feb 2019 16:39:50 +0100 quantum.package@gmail.com https://quantumpackage.github.io/qp2/post/full-ci/ 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. https://quantumpackage.github.io/qp2/post/hartree-fock/ Mon, 04 Feb 2019 16:39:50 +0100 quantum.package@gmail.com https://quantumpackage.github.io/qp2/post/hartree-fock/ 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 Run a HF calculation on the EZFIO and put the output in a file qp run scf | tee hcn.ezfio.scf.out https://quantumpackage.github.io/qp2/post/installation/ Sun, 03 Feb 2019 16:39:50 +0100 quantum.package@gmail.com https://quantumpackage.github.io/qp2/post/installation/ 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 https://quantumpackage.github.io/qp2/page/try/ Wed, 23 Jan 2019 22:35:00 +0100 quantum.package@gmail.com https://quantumpackage.github.io/qp2/page/try/ 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 Browser not compatible. 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: https://quantumpackage.github.io/qp2/page/tutorials/ Wed, 23 Jan 2019 22:33:52 +0100 quantum.package@gmail.com https://quantumpackage.github.io/qp2/page/tutorials/ Installation Hartree-Fock Full-CI