Back to the main page of this manual  Input reference of CP2K version 2.2.426 
ANALYTICAL_GRADIENTS  
Nuclear Gradients are computed analytically or numerically  
This optional keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to .TRUE.  
Default value: .TRUE. 
DELTA {REAL}  
Step size in finite difference force calculation  
This optional keyword cannot be repeated and it expects precisely one real.  
Default value: 1.00000000E06 
This keywords forces the usage of the KDSOD integral screening for the Exchange integrals (default is to apply the screening only to the Coulomb integrals.  
This optional keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to .TRUE.  
Default value: .FALSE. 
INTEGRAL_SCREENING (KDSOKDSODSLATER)  
Specifies the functional form for the  
This optional keyword cannot be repeated and it expects precisely one keyword.  
Default value: KDSO  
List of valid keywords:

ORTHOGONAL_BASIS  
Assume orthogonal basis set. This flag is overwritten by methods with fixed orthogonal/nonorthogonal basis set.  
This optional keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to .TRUE.  
Default value: .FALSE. 
PERIODIC (NONEEWALDEWALD_R3EWALD_GKS)  
Specifies the type of treatment for the electrostatic longrange part in semiempirical calculations.  
This optional keyword cannot be repeated and it expects precisely one keyword.  
Default value: NONE  
List of valid keywords:

SCP  
Perform a SCPNDDO calculation  
This optional keyword cannot be repeated and it expects precisely one logical.  
Default value: .FALSE. 
STO_NG  
Provides the order of the Slater orbital expansion of GaussianType Orbitals.  
This optional keyword cannot be repeated and it expects precisely one integer.  
Default value: 6 
Back to the main page of this manual or the CP2K home page  (Last update: 30.1.2012) 