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
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.
------------------
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
