[molpro-user] about Uranium molecules

[Peterson, Kirk]

Eduardo,

I don’t understand your geometry block - where are your F atoms for UF6?  The bare U atom is actually challenging.

If you want to use a PP, of course I would recommend cc-pVDZ-PP, etc. (they utilize the ECP60MDF PP).

You definitely do not need 67 GB of RAM for this calculation.

best,

-Kirk

On Aug 11, 2017, at 8:45 AM, Eduardo Solis Céspedes <esolisrq at gmail.com<mailto:esolisrq at gmail.com>> wrote:

Thanks for the answer!
I try now your suggestion.
Can you suggest any basis set that works fine?
I try many and all failed at some point (ECP60MDF, cc-pVQZ-PP, cc-pwCVTZ-PP, def2-TZVPP).
My initial test is very simple:
***,U(V)F6 free ion
memory,9000,m
gthresh,energy=1d-7
gprint,basis,orbital,civector
ang

nosym

geometry={
U    1.16416 4.99619 13.17970
}

basis={
ECP,U,ECP60MDF   !cc-pVQZ-PP  !cc-pwCVTZ-PP  !cc-pwCVTZ-PP      !def2-TZVPP
s,U,ECP60MDF
p,U,ECP60MDF
d,U,ECP60MDF
f,U,ECP60MDF
g,U,ECP60MDF
}
hf;

Best Regards,


On Fri, Aug 11, 2017 at 5:36 PM, Peterson, Kirk <kipeters at wsu.edu<mailto:kipeters at wsu.edu>> wrote:
Dear Eduardo,

some details are required in order to help (input file?).  Certainly in regards to the SCF, I would start with neutral UF6 since it is relatively simple and closed-shell.  Then add your extra electron taking your initial guess from the orbitals of the neutral. Inspect the orbitals carefully to make sure the initial guess and subsequent scf converged to a reasonable solution, i.e., no 5f or 6d orbitals occupied for the neutral molecule.

best,

-Kirk


On Aug 10, 2017, at 10:12 AM, Eduardo Solis Céspedes <esolisrq at gmail.com<mailto:esolisrq at gmail.com>> wrote:


I'm new in molpro.
All the test that I try fail with my molecule.
I'm try with  [UF6]- (uranium V) an scf, casscf, caspt2, mrci and nothing is working for me.
Any suggestions or help, please?
Best Regards to all

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