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6a41ec1da4
qp2/src/casscf
History
eginer 6a41ec1da4 casscf really good
2019-10-21 19:19:26 +02:00
..
bavard.irp.f Working on fast integrals 2019-07-05 18:50:22 +02:00
bielec_natorb.irp.f Properly ordered natural MOs 2019-07-04 00:22:44 +02:00
bielec.irp.f Fast 4-idx transformation 2019-07-05 23:54:08 +02:00
casscf.irp.f casscf really good 2019-10-21 19:19:26 +02:00
cisd_routine.irp.f casscf really good 2019-10-21 19:19:26 +02:00
cisdtq_routine.irp.f casscf really good 2019-10-21 19:19:26 +02:00
class.irp.f CAS-CI with no vvvv 2019-06-24 15:32:26 +02:00
densities.irp.f casscf really good 2019-10-21 19:19:26 +02:00
det_manip.irp.f Optimized 1rdm 2019-06-26 01:43:16 +02:00
driver_optorb.irp.f CASSCF works 2019-06-26 00:58:17 +02:00
EZFIO.cfg improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
get_energy.irp.f trying to fix the casscf 2019-09-18 13:55:16 +02:00
gradient.irp.f casscf really good 2019-10-21 19:19:26 +02:00
h_apply.irp.f casscf really good 2019-10-21 19:19:26 +02:00
hessian.irp.f casscf really good 2019-10-21 19:19:26 +02:00
mcscf_fock.irp.f n_core -> n_core_inactive 2019-07-02 22:52:47 +02:00
natorb.irp.f Working on fast integrals 2019-07-05 18:50:22 +02:00
NEED casscf really good 2019-10-21 19:19:26 +02:00
neworbs.irp.f Merge branch 'casscf' into dev-lct 2019-07-04 14:28:34 +02:00
README.rst CAS-CI with no vvvv 2019-06-24 15:32:26 +02:00
save_energy.irp.f CAS-CI works 2019-06-24 15:37:09 +02:00
test_pert_2rdm.irp.f fixed generators problem for cisd in casscf 2019-07-15 15:47:48 +02:00
tot_en.irp.f n_core -> n_core_inactive 2019-07-02 22:52:47 +02:00

README.rst 

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casscf
======

|CASSCF| program with the CIPSI algorithm.