# ATOM

Section handling input for atomic calculations. [Edit on GitHub]

Subsections

- AE_BASIS
- METHOD
- OPTIMIZATION
- POTENTIAL
- POWELL
- PP_BASIS
- PRINT

## Keywords

- ATOMIC_NUMBER

- CALCULATE_STATES

- CORE

- COULOMB_INTEGRALS

- ELECTRON_CONFIGURATION

- ELEMENT

- EXCHANGE_INTEGRALS

- GRID_POINTS_GH

- MAX_ANGULAR_MOMENTUM

- RUN_TYPE

- USE_GAUSS_HERMITE

## Keyword descriptions

ATOMIC_NUMBER: integer = 1

  Specify the atomic number [Edit on GitHub]

CALCULATE_STATES: integer[ ] = 0

  Usage: CALCULATE_STATES 5 5 5 3

  Specifies the number of states calculated per l value [Edit on GitHub]

CORE: string[ ]

  Usage: CORE 1s2 … or CORE [Ne] or CORE none for 0 electron cores

  Specifies the core electrons for a pseudopotential [Edit on GitHub]

COULOMB_INTEGRALS: enum = NUMERIC

  Usage: COULOMB_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)

  Valid values:

  - `ANALYTIC` Use analytical method

  - `SEMI_ANALYTIC` Use semi-analytical method

  - `NUMERIC` Use numerical method

  Method to calculate Coulomb integrals [Edit on GitHub]

ELECTRON_CONFIGURATION: string[ ]

  Keyword can be repeated.

  Usage: ELECTRON_CONFIGURATION (1) [Ne] 3s2 …

  Specifies the electron configuration. Optional the multiplicity (m) and a core state [XX] can be declared [Edit on GitHub]

ELEMENT: string = H

  Usage: ELEMENT char

  Specify the element to be calculated [Edit on GitHub]

EXCHANGE_INTEGRALS: enum = NUMERIC

  Usage: EXCHANGE_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)

  Valid values:

  - `ANALYTIC` Use analytical method. Not available for longrange Hartree-Fock

  - `SEMI_ANALYTIC` Use semi-analytical method

  - `NUMERIC` Use numerical method

  Method to calculate Exchange integrals [Edit on GitHub]

GRID_POINTS_GH: integer = 100

  Usage: GRID_POINTS_GH 100

  Number of grid points for Gauss-Hermite grid [Edit on GitHub]

MAX_ANGULAR_MOMENTUM: integer = 3

  Usage: MAX_ANGULAR_MOMENTUM 3

  Specifies the largest angular momentum calculated [0-3] [Edit on GitHub]

RUN_TYPE: enum = ENERGY

  Usage: RUN_TYPE (NONE|ENERGY|BASIS_OPTIMIZATION|PSEUDOPOTENTIAL_OPTIMIZATION)

  Valid values:

  - `NONE` Perform no run

  - `ENERGY` Perform energy optimization

  - `BASIS_OPTIMIZATION` Perform basis optimization

  - `PSEUDOPOTENTIAL_OPTIMIZATION` Perform pseudopotential optimization

  Type of run that you want to perform [ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,…] [Edit on GitHub]

USE_GAUSS_HERMITE: logical = F

  Usage: USE_GAUSS_HERMITE TRUE

  Whether a Gauss-Hermite grid is to be used for the numerical integration of longrange exchange integrals [Edit on GitHub]