mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-12 17:13:54 +01:00
29 lines
615 B
INI
29 lines
615 B
INI
[thresh_scf]
|
|
type: Threshold
|
|
doc: Threshold on the convergence of the Hartree Fock energy
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-12
|
|
|
|
[n_it_scf_max]
|
|
type: Strictly_positive_int
|
|
doc: Maximum number of SCF iterations
|
|
interface: ezfio,provider,ocaml
|
|
default: 200
|
|
|
|
[level_shift]
|
|
type: Positive_float
|
|
doc: Energy shift on the virtual MOs to improve SCF convergence
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.5
|
|
|
|
[mo_guess_type]
|
|
type: MO_guess
|
|
doc: Initial MO guess. Can be [ Huckel | HCore ]
|
|
interface: ezfio,provider,ocaml
|
|
default: Huckel
|
|
|
|
[energy]
|
|
type: double precision
|
|
doc: Calculated HF energy
|
|
interface: ezfio
|