2020-10-26 13:45:08 +01:00
|
|
|
[energy]
|
|
|
|
|
type: double precision
|
|
|
|
|
doc: Calculated Selected |FCI| energy
|
|
|
|
|
interface: ezfio
|
|
|
|
|
size: (determinants.n_states)
|
|
|
|
|
|
|
|
|
|
[energy_pt2]
|
|
|
|
|
type: double precision
|
|
|
|
|
doc: Calculated |FCI| energy + |PT2|
|
|
|
|
|
interface: ezfio
|
|
|
|
|
size: (determinants.n_states)
|
|
|
|
|
|
|
|
|
|
[cisd_guess]
|
|
|
|
|
type: logical
|
|
|
|
|
doc: If true, the CASSCF starts with a CISD wave function
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: True
|
|
|
|
|
|
|
|
|
|
[state_following_casscf]
|
|
|
|
|
type: logical
|
|
|
|
|
doc: If |true|, the CASSCF will try to follow the guess CI vector and orbitals
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: False
|
|
|
|
|
|
|
|
|
|
|
2021-07-01 18:16:23 +02:00
|
|
|
[diag_hess_cas]
|
|
|
|
|
type: logical
|
|
|
|
|
doc: If |true|, only the DIAGONAL part of the hessian is retained for the CASSCF
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: False
|
|
|
|
|
|
|
|
|
|
|
2020-10-26 13:45:08 +01:00
|
|
|
[level_shift_casscf]
|
|
|
|
|
type: Positive_float
|
|
|
|
|
doc: Energy shift on the virtual MOs to improve SCF convergence
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: 0.005
|
|
|
|
|
|
2021-06-30 18:31:03 +02:00
|
|
|
|
|
|
|
|
[fast_2rdm]
|
|
|
|
|
type: logical
|
|
|
|
|
doc: If true, the two-rdm are computed with a fast algo
|
|
|
|
|
interface: ezfio,provider,ocaml
|
|
|
|
|
default: True
|
