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Perturbation

Table of Contents

1 Summmary

2 MP2

2.1 Type

type t

2.2 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

2.3 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

2.4 Printers

val pp : Format.formatter -> t -> unit

2.5 Tests

Author: Anthony Scemama

Created: 2021-01-27 Wed 23:44

Validate