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added some reference numbers in the example_casscf_multistate.sh
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@ -10,7 +10,7 @@ source ${QP_ROOT}/quantum_package.rc
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# Create the EZFIO folder
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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_multi_state
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qp create_ezfio -b aug-cc-pvdz O2.xyz -m 3 -a -o O2_avdz_multi_state
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# Start with ROHF orbitals
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# Start with ROHF orbitals
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qp run scf
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qp run scf # ROHF energy : -149.619992871398
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# Freeze the 1s orbitals of the two oxygen
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# Freeze the 1s orbitals of the two oxygen
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qp set_frozen_core
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qp set_frozen_core
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@ -18,7 +18,7 @@ qp set_frozen_core
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# Tell that you want 3 states in your WF
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# Tell that you want 3 states in your WF
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qp set determinants n_states 3
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qp set determinants n_states 3
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# Run a CIS wave function to start your calculation
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# Run a CIS wave function to start your calculation
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qp run cis | tee ${EZFIO_FILE}.cis_3_states.out
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qp run cis | tee ${EZFIO_FILE}.cis_3_states.out # -149.6652601409258 -149.4714726176746 -149.4686165431939
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# Save the STATE AVERAGE natural orbitals for having a balanced description
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# Save the STATE AVERAGE natural orbitals for having a balanced description
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# This will also order the orbitals according to their occupation number
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# This will also order the orbitals according to their occupation number
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# Which makes the active space selection easyer !
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# Which makes the active space selection easyer !
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@ -32,7 +32,7 @@ qp run save_natorb | tee ${EZFIO_FILE}.natorb_3states.out
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# !!!!! WE SET TO "-D" for DELETED !!!!
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# !!!!! WE SET TO "-D" for DELETED !!!!
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qp set_mo_class -c "[1-5]" -a "[6-13]" -d "[14-46]"
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qp set_mo_class -c "[1-5]" -a "[6-13]" -d "[14-46]"
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# You create a guess of CIS type WITHIN THE ACTIVE SPACE
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# You create a guess of CIS type WITHIN THE ACTIVE SPACE
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qp run cis | tee ${EZFIO_FILE}.cis_3_states_active_space.out
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qp run cis | tee ${EZFIO_FILE}.cis_3_states_active_space.out # -149.6515472533511 -149.4622878024821 -149.4622878024817
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# You tell to read the WFT stored (i.e. the guess we just created)
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# You tell to read the WFT stored (i.e. the guess we just created)
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qp set determinants read_wf True
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qp set determinants read_wf True
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@ -47,7 +47,7 @@ qp set casscf_cipsi small_active_space True
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# You specify the output file
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# You specify the output file
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output=${EZFIO_FILE}.casscf_3states.out
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output=${EZFIO_FILE}.casscf_3states.out
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# You run the CASSCF calculation
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# You run the CASSCF calculation
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qp run casscf | tee ${output}
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qp run casscf | tee ${output} # -149.7175867510 -149.5059010227 -149.5059010226
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# Some grep in order to get some numbers useful to check convergence
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# Some grep in order to get some numbers useful to check convergence
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# State average energy
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# State average energy
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