Author Topic: HOWTO change the Hartree-Fock exchange in hybrid ...  (Read 1857 times)

kany

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HOWTO change the Hartree-Fock exchange in hybrid ...
« on: August 11, 2015, 04:50:37 pm »
Hi there,

Using google (search for post topic) I found a .pdf file on your server which explains how to modify the amnt of HF exchange in b3lyp

T
Quote
he keyword to change the amount of HF exchange is called b3-lyp_own.
In the control file the syntax looks like this:
$dft
functional b3-lyp_own 0.15 1.0
gridsize m3
In the output the formulars with the scaling factors are given then.
------------------
density functional
------------------
B3-LPY with your own HF weights
exchange: A * HF + (1-A) * LDA + B * 0.72*B88
original B3-LYP: A=0.2, B=1.0
correlation: 0.19*LDA(VWN) + 0.81*LYP
Found B3-LYP_own functional with :
Scaling factor for HF: A= 0.150000000000000
Scaling factor for Becke: B= 1.00000000000000
The above settings are for the 15% exchange.

Is this feature still implemented? My attempts (using Turbomole 6.5) were not successful so far, but turbmole seems to recognize "b3-lyp_own" and correctly interpret the new scaling factors.
Quote
           ------------------
           density functional
           ------------------
 B3-LPY with your own HF weights
 exchange:   A * HF + (1-A) * LDA + B * 0.72*B88
    original B3-LYP: A=0.2, B=1.0
 correlation: 0.19*LDA(VWN) + 0.81*LYP
 Found B3-LYP_own functional with :
  Scaling factor for HF: A=  0.150000000000000     
  Scaling factor for Becke: B=   1.00000000000000     
 iterations will be done with small grid
 
 spherical integration : Lebedev's spherical grid
 spherical gridsize    :           3
    i.e. gridpoints    :         302
 value for diffuse not defined
 radial integration    : Chebyshev 2nd kind (scaling 3)
 radial gridsize       :           3
 integration cells     :          18
 partition function    : becke
 partition sharpness   :           3
 

          ------------------------
          nuclear repulsion energy  :   721.306886796   
          ------------------------

 program stopped due to: functional name unknown

Does anyone know something about this feature?

Thanks
Mauro Schilling

christof.haettig

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Re: HOWTO change the Hartree-Fock exchange in hybrid ...
« Reply #1 on: October 01, 2015, 11:13:13 am »
yes.