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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.
Download the source code Read the documentation Try it now in your web browser ">
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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.
Download the source code Read the documentation Try it now in your web browser ">
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2019-01-25 15:06:47 +01:00
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< h1 > Quantum Package< / h1 >
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< span class = "page-subheading" > A programming environment for wave function methods< / span >
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< h1 > Quantum Package< / h1 >
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< span class = "page-subheading" > A programming environment for wave function methods< / span >
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< p > < em > Quantum Package< / em > 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.< / p >
< p > From the user point of view, < em > Quantum Package< / em > 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.< / p >
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< li > < a href = "http://github.com/QuantumPackage/qp2" > Download the source code< / a > < / li >
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< li > < a href = "https://quantum-package.readthedocs.io" > Read the documentation< / a > < / li >
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< li > < a href = "https://quantumpackage.github.io/qp2/page/try" > Try it now in your web browser< / a > < / li >
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2019-02-05 16:48:17 +01:00
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< a href = "https://quantumpackage.github.io/qp2/post/full-ci/" >
2019-02-07 10:03:34 +01:00
< h2 class = "post-title" > Full-CI calculation< / h2 >
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Posted on February 5, 2019
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2019-02-07 10:03:34 +01:00
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.
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< a href = "https://quantumpackage.github.io/qp2/post/full-ci/" class = "post-read-more" > [Read More]< / a >
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< a href = "https://quantumpackage.github.io/qp2/post/hartree-fock/" >
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< h2 class = "post-title" > Hartree-Fock calculation< / h2 >
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Posted on February 4, 2019
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< ol >
< li > Enter in qpsh mode for auto completion< / li >
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< pre > < code class = "language-bash" > ~/your_path_to_qp/bin/qpsh
< / code > < / pre >
< ol >
< li > Create an EZFIO DATA BASE from .xyz< / li >
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< pre > < code class = "language-bash" > qp create_ezfio -b 6-31g hcn.xyz
< / code > < / pre >
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< li > Run a HF calculation on the EZFIO and put the output in a file< / li >
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< pre > < code class = "language-bash" > qp run scf | tee hcn.ezfio.scf.out
< / code > < / pre >
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< a href = "https://quantumpackage.github.io/qp2/post/installation/" >
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< h2 class = "post-title" > Installation< / h2 >
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Posted on February 3, 2019
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2019-02-07 10:03:34 +01:00
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
< a href = "https://quantumpackage.github.io/qp2/post/installation/" class = "post-read-more" > [Read More]< / a >
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