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55 lines
951 B
Markdown
55 lines
951 B
Markdown
---
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title: "QP terminal"
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date: Wed Jan 23 22:35:00 CET 2019
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draft: false
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---
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---------------------
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You can try *Quantum Package* in the terminal below.
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To configure the terminal for your favorite text editor,
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set the ``EDITOR`` environment variable:
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```
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export EDITOR=vim
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```
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<iframe id="shellframe" src="https://www.lcpq.ups-tlse.fr/qpterm/" width="800" height="600" frameBorder="1" scrolling="no">Browser not compatible.</iframe>
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</body>
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Here is an example of a few commands you can run to
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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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```
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echo be > be.zmt
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```
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Create the EZFIO database as follows:
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```
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qp create_ezfio -b cc-pvtz be.zmt -o be
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```
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Run a Hartree-Fock calculation:
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```
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qp run scf | tee scf.out
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```
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The MOs are saved in the EZFIO database.
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Now run the CIPSI calculation in the full CI space:
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```
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qp run fci | tee fci.out
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```
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That's it!
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