[molpro-user] Density-Fitting + ECP basis set for K - Part 1

[Kirk Peterson]

Dear Hanusha,

note that in the hf cases you always specified the DF auxiliary basis set that you wanted to use but in the DF-LCCSD(T) calculation you left this choice completely empty.  Note that the set names you use in the basis set block have no special significance to the program, so it can't guess that you want to use the same thing you used in the df-hf or something called "mp2fit" in the basis set block.  Try the following for your last trial:

basis={
default,avdz
K=ECP10MWB

 set,mp2fit,
default,avdz/mp2fit
spdf,K,def2-qzvpp/mp2fit;c 
 
set,dfjk,
default,avdz/jkfit
spdfg,K,def2-qzvpp/jkfit;c 
}
 
{df-hf,df_basis=dfjk;wf,126,1,0}
DF-LCCSD(T),basis_mp2=mp2fit,basis_ccsd=mp2fit


you might also consider using a larger basis set for basis_ccsd at some point too (not for K, but avtz/mp2fit for the other atoms).

best regards,

-Kirk



> On Feb 25, 2015, at 7:31 AM, Hanusha Bhakhoa <hbhakhoa at gmail.com> wrote:
> 
> Dear all,
> 
> 
> 
> Greetings.
> 
> 
> 
> I want to perform a local correlated ccsd(t) computation using the density-fitting approximation for a system containing C, N, H and K atoms.
> 
> 
> 
> So, basically either an all-electron or an ECP basis set can be used for the K atom.
> 
> 
> 
> Using the ECP10MWB basis set for K and avdz basis set for C, N, H atoms:
> 
> (1)    Trial 1 was okay with the following jkfit basis set:
>  
> basis
> default,avdz
> K=ECP10MWB
>  
> set,dfjk,
> default,avdz/jkfit
> spdfg,K,def2-qzvpp/jkfit,c
> end
>  
> {df-hf,df_basis=dfjk;wf,126,1,0}
>  
> (2)    Trial 2 was okay with the following mp2fit basis set:
>  
> basis
> default,avdz
> K=ECP10MWB
>  
> set,mp2fit,
> default,avdz/mp2fit
> spdf,K,def2-atzvpp/mp2fit;c
> end
>  
> {df-hf,df_basis=mp2fit;wf,126,1,0}
>  
> (3)    Trial 3 (combination of the jkfit and mp2fit in a single block) was okay.
>  
> basis
> default,avdz
> K=ECP10MWB
>  
> set,mp2fit,
> default,avdz/mp2fit
> spdf,K,def2-qzvpp/mp2fit;c
>  
> set,dfjk,
> default,avdz/jkfit
> spdfg,K,def2-qzvpp/jkfit;c
> end
>  
> {df-hf,df_basis=dfjk;wf,126,1,0}
>  
> (4)    However, when I add the command ‘DF-LCCSD(T)’ to the input file, I end up with an error termination:
>  
> basis
> default,avdz
> K=ECP10MWB
>  
> set,mp2fit,
> default,avdz/mp2fit
> spdf,K,def2-qzvpp/mp2fit;c
>  
> set,dfjk,
> default,avdz/jkfit
> spdfg,K,def2-qzvpp/jkfit;c
> end
>  
> {df-hf,df_basis=dfjk;wf,126,1,0}
> DF-LCCSD(T)
>  
> Error:
>  
> Cannot find default basis ECP10MWB for atom K
>  Type=FIT
>  Context=MP2FIT
>  
>  Please specify a default basis or define basis sets for all atoms!
>  
> Am I missing something in the input file? -- Can you please advise how to solve this problem?
> 
> It would be grateful if you can help me.
>  
> Thank you.
>  
> Kind regards,
> Hanusha
> 
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