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qp2/src/casscf_cipsi
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eginer 8c4a7226cd minor changes
2023-07-10 11:32:06 +02:00
..
50.casscf.bats added casscf_cipsi 2023-06-18 21:42:40 +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 minor changes 2023-07-10 11:32:06 +02:00
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 added casscf_cipsi 2023-06-18 21:42:40 +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
EZFIO.cfg added casscf_cipsi 2023-06-18 21:42:40 +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 casscf_cipsi 2023-06-18 21:42:40 +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 casscf_cipsi 2023-06-18 21:42:40 +02:00
README.rst added casscf_cipsi 2023-06-18 21:42:40 +02:00
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

README.rst 

======
casscf
======

|CASSCF| program with the CIPSI algorithm.