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# Perturbation

## Table of Contents

- 1. Summary
- 2. MP2
  - 2.1. Type
  - 2.2. Creation
  - 2.3. Access
  - 2.4. Printers
  - 2.5. Tests

## 1 Summary

## 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: 2021-10-19 Tue 16:20

Validate