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qp2/src/casscf_cipsi
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added some reference numbers in the example_casscf_multistate.sh
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50.casscf.bats Fixing tests 2023-10-17 23:35:14 +02:00
bavard.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
bielec_natorb.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
bielec.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
casscf.irp.f done some cleaning in the casscf and added a detailed example of Multi state CASSCF 2024-02-15 19:32:15 +01:00
class.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
dav_sx_mat.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
densities_peter.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
densities.irp.f working on casscf_cipsi 2023-10-06 11:28:20 +02:00
det_manip.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
driver_optorb.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
example_casscf_multistate.sh added some reference numbers in the example_casscf_multistate.sh 2024-02-18 15:25:38 +01:00
EZFIO.cfg working on casscf_cipsi 2023-10-06 11:28:20 +02:00
get_energy.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
grad_old.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
gradient.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
hessian_old.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
hessian.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
mcscf_fock.irp.f added some mcscf fock printing 2023-10-06 14:50:17 +02:00
natorb.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
NEED added casscf_cipsi 2023-06-18 21:42:40 +02:00
neworbs.irp.f added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable 2024-02-18 15:12:39 +01:00
README.rst done some cleaning in the casscf and added a detailed example of Multi state CASSCF 2024-02-15 19:32:15 +01:00
reorder_orb.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
save_energy.irp.f minor changes 2023-07-10 11:32:06 +02:00
superci_dm.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
swap_orb.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00
tot_en.irp.f added casscf_cipsi 2023-06-18 21:42:40 +02:00

======
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