[molpro-user] about Uranium molecules

Mon Aug 14 16:56:22 CEST 2017

You’re already using a 60-electron ECP - you don’t have 60 orbitals (120 electrons!) to close.  Check the defaults towards the end of the integral output (I think it should be just 15 orbitals - 9 from U and a total of 6 from the Fs).

regards,

-Kirk

On Aug 14, 2017, at 3:39 AM, Eduardo Solis Céspedes <esolisrq at gmail.com<mailto:esolisrq at gmail.com>> wrote:

Hello:
I try to run after the SCF a CASCF. I select a core of 60 orbitals and a valence space of 14 orbitals.
How I no want symmetry I select only the space like the input and the symmetry in 1:
***,U(V)F6
memory,3000,m
gthresh,energy=1d-7
gprint,basis,orbital,civector
ang

nosym

file,1,mrci_uf6_ion_full.int
file,2,mrci_uf6_ion_full.wfu,new

geometry={
7
UF6
U        0.000000000      0.000000000      0.000000000
F       -1.679640000     -1.105471000      0.435905000
F        0.709086000     -1.619130000     -1.053034000
F       -0.939396000      0.621913000     -1.721635000
F        1.679639000      1.105471000     -0.435905000
F       -0.709087000      1.619131000      1.053034000
F        0.939395000     -0.621912000      1.721635000
}

basis={
default,aug-cc-pVDZ
U=cc-pVDZ-PP
}
{hf;
save,2100.1;
}

set,charge=-1;

{casscf;
closed,60;
occ,15;
wf,147,1,1;
}

But the run stop in the CASSCF because “To many core or closed-shell orbitals in symmetry 1”
I do not understand why that happens.
Regards

On Aug 11, 2017, at 18:50, Peterson, Kirk <kipeters at wsu.edu<mailto:kipeters at wsu.edu>> wrote:

I think it looks fine except I would strongly recommend using aug-cc-pVDZ for F rather than 6-31G*.

best,

-Kirk

On Aug 11, 2017, at 9:46 AM, Eduardo Solis Céspedes <esolisrq at gmail.com<mailto:esolisrq at gmail.com>> wrote:

Yes, yes, this was a simple test for show you.
Sorry.
The real input is that I attach., following your instructions.
And the output too….
In your opinion it's fine? It's ready to complicate more in the direction to calculate de [UF6]-? At least to not crash for simple things like the definition of the basis set.
I really grateful your enormous help.
Best Regards,
Ed

On Aug 11, 2017, at 18:26, Peterson, Kirk <kipeters at wsu.edu<mailto:kipeters at wsu.edu>> wrote:

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
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<input.inp><output.out>

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