9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-16 01:25:18 +02:00

added some reference numbers in the example_casscf_multistate.sh
Some checks failed
continuous-integration/drone/push Build is failing

This commit is contained in:
eginer 2024-02-18 15:25:38 +01:00
parent fa877df399
commit ac805f9f01

View File

@ -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