mirror of
https://github.com/mveril/qp-demo
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43 lines
865 B
Plaintext
Executable File
43 lines
865 B
Plaintext
Executable File
#!/usr/bin/env qpsh
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# This first tutorial consists in obtaining the FCI energy of the HCN molecule.
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# You can execute the commands interactively or you can execute this script.
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#
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# In interactive sessions, don't hesitate to use tab-completion with qp
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# commands.
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#
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# To know what a qp command does, you can use qp man, for example:
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#
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# qp man qp_edit
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# 1. Create the EZFIO database, with the STO-6G* basis set:
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qp create_ezfio -b sto-6g_star hcn.xyz
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# 2. Run the Hartree-Fock calculation:
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qp run scf | tee scf.out
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# 3. Set the core MOs as frozen:
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qp set_frozen_core
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# 4. Run the selected Full-CI:
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qp run fci | tee fci.out
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# To see all the possible control parameters, you can do
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#
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# qp edit
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#
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# which will open a virtual input file in a text editor.
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# The choice of the editor can be set via the EDITOR environment variable:
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#
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# export EDITOR=vim
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#
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