mirror of
https://github.com/QuantumPackage/qp2.git
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66 lines
3.9 KiB
XML
66 lines
3.9 KiB
XML
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<rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom">
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<channel>
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<title>Quantum Package</title>
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<link>https://quantumpackage.github.io/qp2/</link>
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<description>Recent content on Quantum Package</description>
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<generator>Hugo -- gohugo.io</generator>
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<managingEditor>quantum.package@gmail.com</managingEditor>
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<webMaster>quantum.package@gmail.com</webMaster>
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<lastBuildDate>Tue, 05 Feb 2019 16:39:50 +0100</lastBuildDate>
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<item>
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<title>Full-CI calculation</title>
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<link>https://quantumpackage.github.io/qp2/post/full-ci/</link>
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<pubDate>Tue, 05 Feb 2019 16:39:50 +0100</pubDate>
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<author>quantum.package@gmail.com</author>
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<guid>https://quantumpackage.github.io/qp2/post/full-ci/</guid>
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<description>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.</description>
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</item>
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<item>
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<title>Hartree-Fock calculation</title>
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<link>https://quantumpackage.github.io/qp2/post/hartree-fock/</link>
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<pubDate>Mon, 04 Feb 2019 16:39:50 +0100</pubDate>
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<author>quantum.package@gmail.com</author>
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<guid>https://quantumpackage.github.io/qp2/post/hartree-fock/</guid>
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<description> 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 </description>
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</item>
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<item>
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<title>Installation</title>
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<link>https://quantumpackage.github.io/qp2/post/installation/</link>
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<pubDate>Sun, 03 Feb 2019 16:39:50 +0100</pubDate>
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<author>quantum.package@gmail.com</author>
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<guid>https://quantumpackage.github.io/qp2/post/installation/</guid>
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<description>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
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zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables</description>
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</item>
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<item>
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<title>QP terminal</title>
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<link>https://quantumpackage.github.io/qp2/page/try/</link>
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<pubDate>Wed, 23 Jan 2019 22:35:00 +0100</pubDate>
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<author>quantum.package@gmail.com</author>
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<guid>https://quantumpackage.github.io/qp2/page/try/</guid>
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<description>You can try Quantum Package in the terminal below. To configure the terminal for your favorite text editor, set the EDITOR environment variable:
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export EDITOR=vim Browser not compatible.
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Here is an example of a few commands you can run to get the Full-CI energy of the HCN molecule.
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First create a file named be.zmt containing the z-matrix of a Beryllium atom.
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echo be &gt; be.zmt Create the EZFIO database as follows:</description>
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</item>
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<item>
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<title>Video Tutorials</title>
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<link>https://quantumpackage.github.io/qp2/page/tutorials/</link>
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<pubDate>Wed, 23 Jan 2019 22:33:52 +0100</pubDate>
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<author>quantum.package@gmail.com</author>
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<guid>https://quantumpackage.github.io/qp2/page/tutorials/</guid>
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<description> Installation Hartree-Fock Full-CI </description>
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