mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-16 17:48:32 +02:00
23 lines
470 B
INI
23 lines
470 B
INI
[thresh_scf]
|
|
type: Threshold
|
|
doc: Threshold on the convergence of the Hartree Fock energy
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-10
|
|
|
|
[n_it_scf_max]
|
|
type: Strictly_positive_int
|
|
doc: Maximum number of SCF iterations
|
|
interface: ezfio,provider,ocaml
|
|
default: 200
|
|
|
|
[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
|