[molpro-user] about Uranium molecules

Eduardo Solis Céspedes esolisrq at gmail.com
Mon Aug 14 12:39:40 CEST 2017


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> 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
>>>>> 
>>>>> _______________________________________________
>>>>> Molpro-user mailing list
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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
>>>> www.remophys.cl <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.remophys.cl&d=DwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=eaE4Hsk9z3jo9G99qWOF3cOfcncitqDLZaXfQFpke_U&s=egTKmz29AoE64ZtMcJGcA-1xpDqzkiRqmCAFCMPWWKg&e=>
>>>> 
>>>> #################################
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>>>> https://www.researchgate.net/profile/Eduardo_Solis3 <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.researchgate.net_profile_Eduardo-5FSolis3&d=DwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=eaE4Hsk9z3jo9G99qWOF3cOfcncitqDLZaXfQFpke_U&s=TPE24nME3xZcZyNFLdMudW3Es_zGaf_LaYqN-Mja6NQ&e=>
>> 
>> <input.inp><output.out>
> 

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