Perturbation
Table of Contents
"Perturbation theory"
1 MP2
1.1 Type
type t
1.2 Creation
val make : frozen_core:Mo.Frozen_core.t -> Mo.Basis.t -> t
make |
Creates an MP2 data structure |
let mp2 = Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis ;; val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
1.3 Access
val energy : t -> float val mo_basis : t -> Mo.Basis.t val frozen_core : t -> Mo.Frozen_core.t
energy |
Returns the MP2 energy |
mo_basis |
Returns the MO basis on which the MP2 energy was computed |
frozen_core |
Returns the frozencore scheme used to compute the MP2 energy |
1.4 Printers
val pp : Format.formatter -> t -> unit