From NWChem
Viewed 1457 times, With a total of 2 Posts

Clicked A Few Times
Threads 5
Posts 11


12:52:07 AM PST  Fri, Feb 14th 2014 

Hello.
I'm trying to calculate the exchange energy and the correlation energy of a DFT functional, for example, B3LYP.
To be specific, we know that the B3LYP functional consists of several functionals as below:
exchange = HFexch 0.20 + slater 0.80 + becke88 0.72
correlation = lyp 0.81 + vwn_1_rpa 0.19
So I want to segment each contribution to the total energy of B3LYP reference wavefunction.
I've tried an initial B3LYP calculation and the following, let say, LYP calculation using B3LYP movecs and VECTORS directive under the constraint of ITERATION = 0.
However, the convergence problem has not solved yet even though I set the convergence criteria unreasonably large.
Do you have any idea to calculate it in an efficient way?
Thanks in advance.




Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop


Forum Vet
Threads 10
Posts 1632





Clicked A Few Times
Threads 5
Posts 11




AWC's:
2.5.10 MediaWiki  Stand Alone Forum Extension
Forum theme style by: AWC