The CP2K project : input section SE

Section SE

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%QS%SE.

Parameters needed to set up the Semi-empirical methods. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

ORTHOGONAL_BASIS
ORTHOGONAL_BASIS
Assume orthogonal basis set. This flag is overwritten by methods with fixed orthogonal/non-orthogonal basis set.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
STO_NG
STO_NG
Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.
This optional keyword expects an integer. Default value: 6
ANALYTICAL_GRADIENTS
ANALYTICAL_GRADIENTS
Nuclear Gradients are computed analytically or numerically
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
DELTA
DELTA {real}
Step size in finite difference force calculation
This optional keyword expects a real. Default value: 9.9999999999999995E-07
INTEGRAL_SCREENING
INTEGRAL_SCREENING (KDSO|KDSO-D|SLATER)
Specifies the functional form for the
This optional keyword expects a keyword. Default value: KDSO
valid keywords:
  • KDSO: Uses the standard NDDO Klopman-Dewar-Sabelli-Ohno equation for the screening of the Coulomb interactions.
  • KDSO-D: Uses a modified Klopman-Dewar-Sabelli-Ohno equation, dumping the screening parameter for the Coulomb interactions.
  • SLATER: Uses an exponential Slater-type function for modelling the Coulomb interactions.
PERIODIC
PERIODIC (NONE|EWALD|EWALD_R3|EWALD_GKS)
Specifies the type of treatment for the electrostatic long-range part in semi-empirical calculations.
This optional keyword expects a keyword. Default value: NONE
valid keywords:
  • NONE: The long-range part is not explicitly treaten. The interaction depends uniquely on the Cutoffs used for the calculation.
  • EWALD: Enables the usage of Multipoles Ewald summation schemes. The short-range part is tapered according the value of RC_COULOMB.
  • EWALD_R3: Enables the usage of Multipoles Ewald summation schemes together with a long-range treatment for the 1/R^3 term, deriving from the short-range component. This option is active only for K-DSO integral screening type.
  • EWALD_GKS: Use Ewald directly in Coulomb integral evaluation, works only with Slater screening
SCP
SCP
Perform a SCP-NDDO calculation
This optional keyword expects a logical. Default value: F
FORCE_KDSO-D_EXCHANGE
This keywords forces the usage of the KDSO-D integral screening for the Exchange integrals (default is to apply the screening only to the Coulomb integrals.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


Back to the CP2K homepage or the latest version of this manual