67 lines
3.1 KiB
Bash
Executable File
67 lines
3.1 KiB
Bash
Executable File
# This is an example for MULTI STATE CALCULATION STATE AVERAGE CASSCF
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# We will compute 3 states on the O2 molecule
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# The Ground state and 2 degenerate excited states
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# Please follow carefully the tuto :)
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##### PREPARING THE EZFIO
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# Set the path to your QP2 directory
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QP_ROOT=my_fancy_path
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source ${QP_ROOT}/quantum_package.rc
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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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# Start with ROHF orbitals
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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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qp set_frozen_core
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##### PREPARING THE ORBITALS WITH NATURAL ORBITALS OF A CIS
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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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# Run a CIS wave function to start your calculation
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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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# 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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qp run save_natorb | tee ${EZFIO_FILE}.natorb_3states.out
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##### PREPARING A CIS GUESS WITHIN THE ACTIVE SPACE
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# Set an active space which has the most of important excitations
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# and that maintains symmetry : the ACTIVE ORBITALS are from """6 to 13"""
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# YOU FIRST FREEZE THE VIRTUALS THAT ARE NOT IN THE ACTIVE SPACE
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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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# You create a guess of CIS type WITHIN THE ACTIVE SPACE
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qp run cis | tee ${EZFIO_FILE}.cis_3_states_active_space.out # -149.6515472533511 -149.4622878024821 -149.4622878024817
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# You tell to read the WFT stored (i.e. the guess we just created)
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qp set determinants read_wf True
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##### DOING THE CASSCF
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### SETTING PROPERLY THE ACTIVE SPACE FOR CASSCF
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# You set the active space WITH THE VIRTUAL ORBITALS !!!
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# !!!!! NOW WE SET TO "-v" for VIRTUALS !!!!!
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qp set_mo_class -c "[1-5]" -a "[6-13]" -v "[14-46]"
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# You tell that it is a small actice space so the CIPSI can take all Slater determinants
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qp set casscf_cipsi small_active_space True
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# You specify the output file
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output=${EZFIO_FILE}.casscf_3states.out
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# You run the CASSCF calculation
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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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# State average energy
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grep "State-average CAS-SCF energy =" $output | cut -d "=" -f 2 > data_e_average
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# Delta E anticipated for State-average energy, only usefull to check convergence
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grep "Predicted energy improvement =" $output | cut -d "=" -f 2 > data_improve
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# Ground state energy
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grep "state 1 E + PT2 energy" $output | cut -d "=" -f 2 > data_1
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# First excited state energy
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grep "state 2 E + PT2 energy" $output | cut -d "=" -f 2 > data_2
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# First excitation energy
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grep "state 2 Delta E+PT2" $output | cut -d "=" -f 2 > data_delta_E2
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# Second excited state energy
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grep "state 3 E + PT2 energy" $output | cut -d "=" -f 2 > data_3
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# Second excitation energy
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grep "state 3 Delta E+PT2" $output | cut -d "=" -f 2 > data_delta_E3
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