Back to the main page of this manual  Input reference of CP2K version 2023.2 
CP2K_INPUT /
FORCE_EVAL /
DFT /
ENERGY_CORRECTION /
XC /
WF_CORRELATION
E_GAP {Real} 

Gap energy for integration grids in Hartree. Defaults to 1.0 (automatic determination). Recommended to set if several RPA or SOSMP2 gradient calculations are requested or to be restarted. In this way, differences of integration grids across different runs are removed as CP2K does not include derivatives thereof.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E+000 
E_RANGE {Real} 

Energy range (ratio of largest and smallest) energy difference of unoccupied and occupied orbitals for integration grids. Defaults to 0.0 (automatic determination). Recommended to set if several RPA or SOSMP2 gradient calculations are requested or to be restarted. In this way, differences of integration grids across different runs are removed as CP2K does not include derivatives thereof.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E+000 
GROUP_SIZE {Integer} 

Group size used in the computation of GPW and MME integrals and the MP2 correlation energy. The group size must be a divisor of the total number of MPI ranks. A smaller group size (for example the number of MPI ranks per node) accelerates the computation of integrals but a too large group size increases communication costs. A too small group size may lead to out of memory.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
1 

Alias names for this keyword: NUMBER_PROC 
MEMORY {Real} 

Maximum allowed total memory usage during MP2 methods [MiB].  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.02400000E+003 
SCALE_S {Real} 

Scaling factor of the singlet energy component (opposite spin, OS) of the MP2, RIMP2 and SOSMP2 correlation energy.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E+000 
SCALE_T {Real} 

Scaling factor of the triplet energy component (same spin, SS) of the MP2 and RIMP2 correlation energy.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E+000 
Back to the main page of this manual or the CP2K home page  (Last update: 22.7.2023) 