2019-02-05 16:53:36 +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 >
2019-02-05 16:53:36 +01:00
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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.
2019-02-05 16:53:36 +01:00
< 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/" >
2019-02-07 10:03:34 +01:00
< h2 class = "post-title" > Hartree-Fock calculation< / h2 >
2019-02-05 16:53:36 +01:00
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Posted on February 4, 2019
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2019-02-07 10:03:34 +01:00
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2019-02-05 16:53:36 +01:00
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< li > Enter in qpsh mode for auto completion< / li >
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< pre > < code class = "language-bash" > ~/your_path_to_qp/bin/qpsh
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< 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
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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/" >
2019-02-07 10:03:34 +01:00
< h2 class = "post-title" > Installation< / h2 >
2019-02-05 16:53:36 +01:00
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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
2019-02-05 16:53:36 +01:00
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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