[molpro-user] ECP and CCSD(T)-F12

[Grant Hill]

Dear Attila,

Yes, it is possible to use ECPs with the F12 method (this was done, for example, in Werner, Knizia, Manby, Mol. Phys. 109 (2011) 407-417). The problem in this case is that the set you specified isn't contained in the Molpro basis set library. For I you could use the aug-cc-pVTZ-PP/MP2Fit set of Christof Hättig. I have included this auxiliary basis below, but you can download it from the EMSL basis set exchange.

Regards,

Grant

!avtz-pp for iodine
s, I , 17.075300000, 10.381700000, 6.0671300000, 3.5488800000, 1.7656700000, 0.71018000000, 0.33373100000, 0.18090000000, 0.64947400000E-01
p, I , 15.176200000, 9.5078000000, 4.5242600000, 2.2768200000, 1.1992200000, 0.56675200000, 0.36657600000, 0.19929700000, 0.10008300000
d, I , 9.6540200000, 5.3823900000, 2.7114000000, 1.2912700000, 0.78219300000, 0.38646700000, 0.22489700000, 0.85978200000E-01
f, I , 17.461700000, 5.2225100000, 1.9481100000, 0.71499900000, 0.35614200000, 0.15788100000
g, I , 5.9275200000, 1.5111600000, 0.64130500000, 0.31088100000
h, I , 1.5549600000, 0.49419800000


On 18 Sep 2011, at 10:06, Attila Bende wrote:

> Dear Molpro Users,
> 
> I would appreciate if you could help me in correctly defining the
> basis set for iodine atoms. I use the CCSD(T)-F12 method with the
> following basis set:
> 
> basis={
> default=avtz,I=aug-cc-pVTZ-PP
> set,df
> default,def2-atzvpp/mp2fit
> set,jk
> default,def2-atzvpp/jkfit
> }
> 
> but when the program starts to calculate the CCSD(T)-F12 energy I got
> the following error:
> ______________________________________________________________________________
> Basis set JKFIT generated for VTZ, I=AUG-CC-PVTZ-PP. Number of basis
> functions:   1150
> Basis set JKFIT2 generated for VTZ, I=AUG-CC-PVTZ-PP. Number of basis
> functions:   1150
> Cannot find default basis AUG-CC-PVTZ-PP for atom I
> Type=FIT
> Context=MP2FIT
> 
> Please specify a default basis or define basis sets for all atoms!
> ___________________________________________________________________________________
> 
> The ECP basis set can be used with the F12 approximation?
> Any suggestion is highly appreciate.
> 
> Thanks
> Attila
> 
> -- 
> Dr. Bende Attila (PhD)
> Senior Researcher II
> 
> ***********************************************************************
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