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]