From ac805f9f016ab5b035557642e19602144d845c6f Mon Sep 17 00:00:00 2001 From: eginer Date: Sun, 18 Feb 2024 15:25:38 +0100 Subject: [PATCH] added some reference numbers in the example_casscf_multistate.sh --- src/casscf_cipsi/example_casscf_multistate.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/casscf_cipsi/example_casscf_multistate.sh b/src/casscf_cipsi/example_casscf_multistate.sh index 368c0440..716c211a 100755 --- a/src/casscf_cipsi/example_casscf_multistate.sh +++ b/src/casscf_cipsi/example_casscf_multistate.sh @@ -10,7 +10,7 @@ source ${QP_ROOT}/quantum_package.rc # Create the EZFIO folder qp create_ezfio -b aug-cc-pvdz O2.xyz -m 3 -a -o O2_avdz_multi_state # Start with ROHF orbitals -qp run scf +qp run scf # ROHF energy : -149.619992871398 # Freeze the 1s orbitals of the two oxygen qp set_frozen_core @@ -18,7 +18,7 @@ qp set_frozen_core # Tell that you want 3 states in your WF qp set determinants n_states 3 # Run a CIS wave function to start your calculation -qp run cis | tee ${EZFIO_FILE}.cis_3_states.out +qp run cis | tee ${EZFIO_FILE}.cis_3_states.out # -149.6652601409258 -149.4714726176746 -149.4686165431939 # Save the STATE AVERAGE natural orbitals for having a balanced description # This will also order the orbitals according to their occupation number # Which makes the active space selection easyer ! @@ -32,7 +32,7 @@ qp run save_natorb | tee ${EZFIO_FILE}.natorb_3states.out # !!!!! WE SET TO "-D" for DELETED !!!! qp set_mo_class -c "[1-5]" -a "[6-13]" -d "[14-46]" # You create a guess of CIS type WITHIN THE ACTIVE SPACE -qp run cis | tee ${EZFIO_FILE}.cis_3_states_active_space.out +qp run cis | tee ${EZFIO_FILE}.cis_3_states_active_space.out # -149.6515472533511 -149.4622878024821 -149.4622878024817 # You tell to read the WFT stored (i.e. the guess we just created) qp set determinants read_wf True @@ -47,7 +47,7 @@ qp set casscf_cipsi small_active_space True # You specify the output file output=${EZFIO_FILE}.casscf_3states.out # You run the CASSCF calculation -qp run casscf | tee ${output} +qp run casscf | tee ${output} # -149.7175867510 -149.5059010227 -149.5059010226 # Some grep in order to get some numbers useful to check convergence # State average energy