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44 lines
1.3 KiB
ReStructuredText
44 lines
1.3 KiB
ReStructuredText
======
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casscf
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======
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|CASSCF| program with the CIPSI algorithm.
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Example of inputs
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-----------------
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a) Small active space : standard CASSCF
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---------------------------------------
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Let's do O2 (triplet) in aug-cc-pvdz with the following geometry (xyz format, Bohr units)
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3
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O 0.0000000000 0.0000000000 -1.1408000000
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O 0.0000000000 0.0000000000 1.1408000000
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# Create the ezfio folder
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qp create_ezfio -b aug-cc-pvdz O2.xyz -m 3 -a -o O2_avdz
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# Start with an ROHF guess
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qp run scf | tee ${EZFIO_FILE}.rohf.out
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# Get the ROHF energy for check
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qp get hartree_fock energy # should be -149.4684509
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# Define the full valence active space: the two 1s are doubly occupied, the other 8 valence orbitals are active
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# CASSCF(12e,10orb)
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qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
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# Specify that you want an near exact CASSCF, i.e. the CIPSI selection will stop at pt2_max = 10^-10
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qp set casscf_cipsi small_active_space True
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# RUN THE CASSCF
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qp run casscf | tee ${EZFIO_FILE}.casscf.out
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b) Large active space : Exploit the selected CI in the active space
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-------------------------------------------------------------------
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Let us start from the small active space calculation orbitals and add another shell of
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TODO : print FOCK MCSCF NEW in the MO BASIS AT THE END OF THE CASSCF
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