[molpro-user] ECP basis sets for K - "in reltripldom: MXDOMT exceeded" + "RHF convergence" errors

[Hanusha Bhakhoa]

Dear All,

Greetings.

I am performing a local correlated CCSD(T) computation using density
fitting approximation.The atoms that are involved in the computation are K,
C, N, and H.

The following basis set block was used:
basis={
default,avdz
K=ECP10MWB (or LANL2DZ or ECP10MDF)

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,105,1,1}
DF-LUCCSD(T),basis_mp2=mp2fit,basis_ccsd=mp2fit

1) However, the following error was obtained when using the ECP10MWB or
LANL2DZ as basis set/s for K:

“in reltripldom: MXDOMT exceeded                 71136”

2) And when using ECP10MDF as basis set, an hf convergence error was
obtained:

“?Error: RHF not converged. This error exit can be avoided using the
IGNORE_ERROR option on the ORBITAL directive”

Please note that I have tried to solve this problem using
“orbital,ignore_error” or even a level shifting of -1.0,-0.5 as indicated
in the online Molpro manual for difficult hf convergence. However, these
are not working.

Can you please advise how to solve these problems? Or do you suggest me to
use any other ecp basis set for K?

Please also note that when using all-electron basis sets for K, I do not
come across the above mentioned problems.

Thank you.

Kind regards,
Hanusha

*** I do not fear computers. I fear the lack of them.

                                                              ~ Issac
Asimov ***
---------------------------
Hanusha Bhakhoa
MPhil/PhD Scholar
Computational Chemistry Group <http://sites.uom.ac.mu/ccuom/>
Department of Chemistry
University of Mauritius <http://www.uom.ac.mu/>
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