7 Commits

Author	SHA1	Message	Date
Emmanuel Giner	bc2ecb8b2d	minor modifs in casscf	2021-07-22 23:31:08 +02:00
Emmanuel Giner	14f4a79a4b	added new stopping criterion in CASSCF	2021-07-21 11:30:05 +02:00
Emmanuel Giner	501cc317d6	added the possibility to have a gradient based convergence in casscf	2021-07-02 18:04:05 +02:00
Emmanuel Giner	08b3f247f0	added the possibility to diagonalize the SXmatrix with Davidson	2021-07-02 17:46:24 +02:00
Emmanuel Giner	1edbd0b890	added the diagonal hessian	2021-07-01 18:16:23 +02:00
Emmanuel Giner	90e9d4bf7e	casscf works with full integral transformation	2021-06-30 18:31:03 +02:00
Anthony Scemama	cf7601575a	Added CASSCF	2020-10-26 13:45:08 +01:00