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66 lines
1.1 KiB
Markdown
66 lines
1.1 KiB
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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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 `hcn.xyz` containing the *xyz* coordinates.
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```
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$ cat << EOF > hcn.xyz
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3
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HCN molecule
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C 0.0 0.0 0.0
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H 0.0 0.0 1.064
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N 0.0 0.0 -1.156
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EOF
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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 6-31g hcn.xyz -o hcn
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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. Now freeze the core electrons:
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```
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qp set_frozen_core
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```
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And run the CIPSI calculation in the valence 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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<iframe id="shellframe" src="http://localhost:8080" width="100%" height="500" frameBorder="0" scrolling="no">Browser not compatible.</iframe>
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</body>
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