mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
28 lines
782 B
INI
28 lines
782 B
INI
[do_pt2]
|
|
type: logical
|
|
doc: If `True`, compute the |PT2| contribution
|
|
interface: ezfio,provider,ocaml
|
|
default: True
|
|
|
|
[pt2_max]
|
|
type: PT2_energy
|
|
doc: The selection process stops when the largest |PT2| (for all the state) is lower
|
|
than `pt2_max` in absolute value
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.0001
|
|
|
|
[pt2_relative_error]
|
|
type: Normalized_float
|
|
doc: Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error`
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.002
|
|
|
|
[correlation_energy_ratio_max]
|
|
type: Normalized_float
|
|
doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules).
|
|
Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`.
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.00
|
|
|
|
|