Cutoff distance question

Yiyang yiyan... at
Mon Oct 17 21:04:53 UTC 2016


While reading the page demonstrating the Hartree-Fock exchange:

and reading the 2009 paper of Guidon 
I came up with a few questions:

1. How can we determine the CUTOFF_RADIUS of the truncated electrostatic 
    In [2009 Guidon] it is suggested that CUTOFF_RADIUS < 0.5*Cell_size
    guarantees no spurious self-exchange parts enter the gamma-point 
    Does this mean we should always use 0.5*Cell_size when we are not using 
long range correction?
    Because [2009 Guidon] also reported that accurate HF energy is obtained 
more easily without long range correction.

2. For the dispersion correction, the VDW_POTENTIAL section, if we use type 
    we need to specify the R_CUTOFF for the pair potential. 
    As shown in the example script (
    R_CUTOFF [angstrom] 16
    so the cutoff used is 16*2 =32 A.
    However the cell size is
    ABC [angstrom] 12.42 12.42 12.42
    I am not sure why we can use the cutoff much bigger than the cell size.
    Is there any rule about setting this cutoff distance?

3. Also in the VDW_POTENTIAL section, using type PAIR_POTENTIAL we have 
    However, using type NON_LOCAL there is no option for long range 
    Is the correction built in the KERNAL_FILE? 

Thank you for your time.

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