mirror of
https://github.com/mveril/qp-demo
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34 lines
701 B
Plaintext
Executable File
34 lines
701 B
Plaintext
Executable File
#!/usr/bin/env qpsh
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# This second tutorial consists in obtaining the FCI energy of the
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# H2O2 molecule. The geometry is given here in z-matrix format.
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#
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# To accelerate the convergence, instead of using Hartree-Fock MOs
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# we will use CISD natural orbitals.
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# 1. Create the EZFIO database, with the 6-31g basis set:
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qp create_ezfio -b sto-6g_star h2o2.zmt
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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 a CISD
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qp run cisd | tee cisd.out
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# 5. Obtain the natural orbitals of the CISD, and use them from now on
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qp run save_natorb
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# 6. Run the selected FCI with the CISD natural orbitals
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qp run fci | tee fci.out
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