ATOM

Section handling input for atomic calculations (requires &GLOBAL%PROGRAM_NAME ATOM). [Edit on GitHub]

Subsections

• AE_BASIS
• METHOD
• OPTIMIZATION
• POTENTIAL
• POWELL
• PP_BASIS
• PRINT
• REFERENCE

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

Type: integer
Default: 1

Description: Specify the atomic number [Edit on GitHub]

CALCULATE_STATES

Type: integer[ ]
Default: 0
Usage: CALCULATE_STATES 5 5 5 3

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

CORE

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

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

COULOMB_INTEGRALS

Type: enum
Default: NUMERIC
Usage: COULOMB_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)

Description: Method to calculate Coulomb integrals [Edit on GitHub]

Valid values:

• ANALYTIC Use analytical method

• SEMI_ANALYTIC Use semi-analytical method

• NUMERIC Use numerical method

ELECTRON_CONFIGURATION

Type: string[ ]
Repeatable: yes
Usage: ELECTRON_CONFIGURATION (1) [Ne] 3s2 …

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

ELEMENT

Type: string
Default: H
Usage: ELEMENT char

Description: Specify the element to be calculated [Edit on GitHub]

EXCHANGE_INTEGRALS

Type: enum
Default: NUMERIC
Usage: EXCHANGE_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)

Description: Method to calculate Exchange integrals [Edit on GitHub]

Valid values:

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

• SEMI_ANALYTIC Use semi-analytical method

• NUMERIC Use numerical method

GRID_POINTS_GH

Type: integer
Default: 100
Usage: GRID_POINTS_GH 100

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

MAX_ANGULAR_MOMENTUM

Type: integer
Default: 3
Usage: MAX_ANGULAR_MOMENTUM 3

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

RUN_TYPE

Type: enum
Default: ENERGY
Usage: RUN_TYPE (NONE|ENERGY|BASIS_OPTIMIZATION|PSEUDOPOTENTIAL_OPTIMIZATION)

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

Valid values:

• NONE Perform no run

• ENERGY Perform energy optimization

• BASIS_OPTIMIZATION Perform basis optimization

• PSEUDOPOTENTIAL_OPTIMIZATION Perform pseudopotential optimization

USE_GAUSS_HERMITE

Type: logical
Default: F
Usage: USE_GAUSS_HERMITE TRUE

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