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50.casscf.bats | ||
bavard.irp.f | ||
bielec_natorb.irp.f | ||
bielec.irp.f | ||
casscf.irp.f | ||
class.irp.f | ||
dav_sx_mat.irp.f | ||
densities_peter.irp.f | ||
densities.irp.f | ||
det_manip.irp.f | ||
driver_optorb.irp.f | ||
example_casscf_multistate.sh | ||
EZFIO.cfg | ||
get_energy.irp.f | ||
grad_old.irp.f | ||
gradient.irp.f | ||
hessian_old.irp.f | ||
hessian.irp.f | ||
mcscf_fock.irp.f | ||
natorb.irp.f | ||
NEED | ||
neworbs.irp.f | ||
README.rst | ||
reorder_orb.irp.f | ||
save_energy.irp.f | ||
superci_dm.irp.f | ||
swap_orb.irp.f | ||
tot_en.irp.f |
====== casscf ====== |CASSCF| program with the CIPSI algorithm. Example of inputs for GROUND STATE calculations ----------------------------------------------- NOTICE :: FOR EXCITED STATES CALCULATIONS SEE THE FILE "example_casscf_multistate.sh" a) Small active space : standard CASSCF --------------------------------------- Let's do O2 (triplet) in aug-cc-pvdz with the following geometry (xyz format, Bohr units) 2 O 0.0000000000 0.0000000000 -1.1408000000 O 0.0000000000 0.0000000000 1.1408000000 # Create the ezfio folder qp create_ezfio -b aug-cc-pvdz O2.xyz -m 3 -a -o O2_avdz # Start with an ROHF guess qp run scf | tee ${EZFIO_FILE}.rohf.out # Get the ROHF energy for check qp get hartree_fock energy # should be -149.4684509 # Define the full valence active space: the two 1s are doubly occupied, the other 8 valence orbitals are active # CASSCF(12e,10orb) qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]" # Specify that you want an near exact CASSCF, i.e. the CIPSI selection will stop at pt2_max = 10^-10 qp set casscf_cipsi small_active_space True # RUN THE CASSCF qp run casscf | tee ${EZFIO_FILE}.casscf.out # you should find around -149.7243542 b) Large active space : Exploit the selected CI in the active space ------------------------------------------------------------------- #Let us start from the small active space calculation orbitals and add another 10 virtuals: CASSCF(12e,20orb) qp set_mo_class -c "[1-2]" -a "[3-20]" -v "[21-46]" # As this active space is larger, you unset the small_active_space feature qp set casscf_cipsi small_active_space False # As it is a large active space, the energy convergence thereshold is set to be 0.0001 qp run casscf | tee ${EZFIO_FILE}.casscf_large.out # you should find around -149.9046