[molpro-user] about Uranium molecules
Peterson, Kirk
kipeters at wsu.edu
Wed Aug 16 19:04:53 CEST 2017
Dear Eduardo,
to use the ANO-RCC set downloaded in molpro format from the BSE, you just need to insert that text into the basis set block (replacing the U=cc-pVDZ-PP part below). You should also then use aug-cc-pVDZ-DK for F and set the DKH2 Hamiltonian by adding dkho=2 on its own line before your hf call. Alternatively, you could set U=cc-pVDZ-DK3 (and aug-cc-pVDZ-DK) and set dkho=3.
To the see the 5f orbitals (which are more or less unoccupied in the occupied orbitals of UF6), ask molpro to print some virtual orbitals by including “orbprint,9” in your hf and uhf lines (separated by a semicolon or newline).
{hf
save,2100.2
orbprint,9
}
I would also suggest to save orbital records to file 2 (as I’ve written) rather than file 1 so that if you want you can make file 2 permanent for restarts. File 1 will be too large to do convenient restarts since it also contains all the 2-electron integrals.
regards,
-Kirk
On Aug 16, 2017, at 9:33 AM, Eduardo Solis Céspedes <esolisrq at gmail.com<mailto:esolisrq at gmail.com>> wrote:
I downloaded the basis.set ANO-RCC from https://bse.pnl.gov/bse/portal<https://urldefense.proofpoint.com/v2/url?u=https-3A__bse.pnl.gov_bse_portal&d=DwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=Ik5euav19i0tbAHWbYQVN8rxOJxF9ud6sBP3nGkbLoQ&s=IczPf0A4G2V62QdOHQXOm1FfpyCx2fRe-g82kT1RBbE&e=> 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<mailto: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
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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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<input.inp><output.out>
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