[molpro-user] about MRCI

[Eduardo Solis Céspedes]

Hi:
I need to make an MRCI calculation in an Actinide anion.
My principal problem is I´m not clear of the use of the CORE and CLOSED
keywords.
For example, I want to take into account the 3 orbitals (in the MRCI) under
the seven 5f-orbitals.
I only work in CAS with this seven 5f-orbitals how active space.
This is an example of the input.
Best Regards,
Eduardo

PS: when I run that, the global energy of the SCF is less than that the
MULTI and MRCI energy. This tells me something is wrong, really?

memory,3000,m

file,2,uf6_hf_ecp.wfu,new

gthresh,energy=1d-7
gprint,basis,orbital,civector
ang

NOSYM

geometry={
7
UF6
U       -0.043464377      0.039300735      0.037611295
F       -2.088679177      0.204271645      0.189757310
F       -0.275786617     -2.004990496      0.050563314
F       -0.122749724      0.103712018     -2.017342138
F        0.035820970     -0.025110549      2.092564728
F        0.188857863      2.083591965      0.024659276
F        2.001750423     -0.125670175     -0.114534720
}

basis={
default,aug-cc-pVDZ
ECP,U,ECP60MDF
spdfg,U,ECP60MDF;c;
}

{hf
!occ,50
wf,87,1,1
save,2100.2
!orbprint,10
print,orbitals
}
escf=energy

put,molden,uf6_hf_ecp.molden;

!set,charge=-1;

{multi
!maxit,50;
occ,50;
closed,43;
wf,87,1,1 ;state,7
start,2100.2
!orbprint,10
!canorb,3102.2,ci;
natorb,3102.2,ci;
print,orbitals
}

put,molden,uf6_multi_ecp.molden;

{ci
 orbital,3102.2,ignore_error
 occ,50;
 closed,43;
 core,40;
 wf,87,1,1 ;state,7
 save,5010.2
 print,orbitals
 noexc
 }

put,molden,uf6_mrci_ecp.molden;

-- 
-----------------------------------------------------------------
Eduardo Solis Céspedes
PhD (C) Fisicoquímica Molecular
Universidad Andrés Bello
Ave. República 275
Santiago, CHILE
Zip Code: 8370146
Linux HPC System Administrator, Remophys Group
www.remophys.cl

#################################
https://scholar.google.com/citations?user=LQKsLegAAAAJ&hl=es&oi=sra
orcid.org/0000-0002-7834-524X
https://www.researchgate.net/profile/Eduardo_Solis3



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