Section ATOM

• Section handling input for atomic calculations.

• Section path: CP2K_INPUT / ATOM

• This section cannot be repeated and cannot be optional.

• Subsections

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

• Keywords

  • ATOMIC_NUMBER
  • CALCULATE_STATES
  • CORE
  • COULOMB_INTEGRALS
  • ELECTRON_CONFIGURATION
  • ELEMENT
  • EXCHANGE_INTEGRALS
  • MAX_ANGULAR_MOMENTUM
  • RUN_TYPE

• Keyword descriptions

  ATOMIC_NUMBER
  	Specify the atomic number
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  CALCULATE_STATES
  	CALCULATE_STATES 5 5 5 3
  	Specifies the number of states calculated per l value
  	This optional keyword cannot be repeated and it expects a list of integers.
  	Default value: 0

  CORE
  	CORE 1S2 ... OR CORE [NE] OR CORE NONE FOR 0 ELECTRON CORES
  	Specifies the core electrons for a pseudopotential
  	This required keyword cannot be repeated and it expects a list of words.

  COULOMB_INTEGRALS
  	COULOMB_INTEGRALS ANALYTIC
  	Method to calculate Coulomb integrals
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NUMERIC
  	List of valid keywords: ANALYTIC NUMERIC SEMI_ANALYTIC

  ELECTRON_CONFIGURATION
  	ELECTRON_CONFIGURATION (1) [NE] 3S2 ...
  	Specifies the electron configuration. Optional the multiplicity (m) and a core state [XX] can be declared
  	This required keyword can be repeated and it expects a list of words.

  ELEMENT
  	ELEMENT CHAR
  	Specify the element to be calculated
  	This optional keyword cannot be repeated and it expects precisely one word.
  	Default value: H

  EXCHANGE_INTEGRALS
  	EXCHANGE_INTEGRALS ANALYTIC
  	Method to calculate Exchange integrals
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NUMERIC
  	List of valid keywords: ANALYTIC NUMERIC SEMI_ANALYTIC

  MAX_ANGULAR_MOMENTUM
  	MAX_ANGULAR_MOMENTUM 3
  	Specifies the largest angular momentum calculated [0-3]
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3

  RUN_TYPE
  	RUN_TYPE ENERGY
  	Type of run that you want to perform [ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...]
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ENERGY
  	List of valid keywords: BASIS_OPTIMIZATION ENERGY NONE PSEUDOPOTENTIAL_OPTIMIZATION