[molpro-user] about Uranium molecules

Fri Aug 11 18:46:03 CEST 2017

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> 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
>> Linux HPC System Administrator, Remophys Group
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>> #################################
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