[molpro-user] about Uranium molecules
Eduardo Solis Céspedes
esolisrq at gmail.com
Wed Aug 16 18:33:05 CEST 2017
I downloaded the basis.set ANO-RCC from https://bse.pnl.gov/bse/portal to use with the Uranium.
But I don’t know how I can load to use.
The ECP basis no show me the 5f orbitals in the output. I need the 5f orbitals to know if I need to rotate for the casscf calculation.
How identify de orbitals to put in the active space?
This is the code that I running.
***,U(V)F6
memory,3000,m
gprint,basis,orbital!,civector
nosym
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
!ECP,U,ECP60MDF
!s,U,ECP60MDF
!p,U,ECP60MDF
!d,U,ECP60MDF
!f,U,ECP60MDF
!g,U,ECP60MDF
}
{hf;
save,2100.1;
ORBITAL,DM=1
}
{uhf;
save,2100.2;
}
> On Aug 14, 2017, at 16:56, Peterson, Kirk <kipeters at wsu.edu> wrote:
>
> 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
>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> 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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