[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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