Implementation of PBE0 functional in NWCHEM

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Clicked A Few Times
Threads 11
Posts 37
Hello all,

I would like to extend a work involving the PBE0 functional started with MOLPRO and to continue it with NWCHEM. However, it seems that the energies provided by the default PBE0 methods are not the same for a calculation of the ground state of the carbon atom.

Here are the parameters of the DFT functional in MOLPRO:

Density functional group PBE0=PBEX+PBEC
Functional: PBEX(Automatically generated (new) PBEX) Gradient terms: 1
Functional: PBEC(Automatically generated (new) PBEC) Gradient terms: 1
Exact exchange will be calculated, factor: 0.2500
Functional: PBEX Factor: 0.7500
Functional: PBEC Factor: 1.0000

and the same in NWCHEM:

                        PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local

What are the differences between the two software packages' default implementation of PBE0, i.e. can their PBE0 definitions/implementations be adjusted?

I tried the default B3LYP functional as well and I have the same problem.

My nwchem input for carbon atom is:

C library 6-31g
thresh 1.0e-5
task scf
xc pbe0
convergence energy 1.0e-6
convergence gradient 1.0e-6
task dft

Thanks in advance,
Sincerely yours,

Who's here now Members 0 Guests 0 Bots/Crawler 0

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