[CP2K-user] [CP2K:17502] Re: Basis sets for NMR
Ronald Cohen
recohen3 at gmail.com
Tue Aug 16 21:08:41 UTC 2022
Thank you so much for the suggestions. I have not been able to find a
difference that explains why one basis set works for nmr and another does
not. They all seem to work for molecules like TMS. Again, I have been
trying EMSL 6-31G** which seems to give reasonable results for everything,
and pcSseg-3, pcSseg-2, and x2c-tavpall-s.1 which do not. However, they all
give similar PDOS and energies. They do differ in which states are included
in the Soft GAPW set, but that seems is not unexpected.
Some sample results of the tests for a 6 atom cell of ice X (H2O) at high
pressure. It has a cubic cell.
O
*x2c-tavpall-s.1*>
Total energy: -153.2775234508810
cat *pdos
# Projected DOS for atomic kind O at iteration step i = 0, E(Fermi) =
0.248490 a.u.
# MO Eigenvalue [a.u.] Occupation s
p d f
1 -18.366065 2.000000 0.99890162
0.00000737 0.00000010 0.00000310
2 -18.259142 2.000000 0.99916313
0.00000579 0.00000098 0.00000170
3 -0.627219 2.000000 0.43501495
0.00064038 0.00014477 0.00055218
4 -0.335410 2.000000 0.78411097
0.00655622 0.00016477 0.00049770
5 -0.063359 2.000000 0.00569524
0.71262321 0.00810277 0.00102167
6 -0.047443 2.000000 0.00000000
0.71521699 0.00653835 0.00082817
7 -0.047443 2.000000 0.00000000
0.71521699 0.00653835 0.00082817
8 0.235229 2.000000 0.00097929
0.82612193 0.00387274 0.00042107
9 0.248490 2.000000 0.00000000
0.87600716 0.00171687 0.00032413
10 0.248490 2.000000 0.00000000
0.87600716 0.00171687 0.00032413
# Projected DOS for atomic kind H at iteration step i = 0, E(Fermi) =
0.248490 a.u.
# MO Eigenvalue [a.u.] Occupation s p
1 -18.366065 2.000000 0.00095690
0.00013090
2 -18.259142 2.000000 0.00079274
0.00003566
3 -0.627219 2.000000 0.54707105 0.01657667
4 -0.335410 2.000000 0.03624861 0.17242172
5 -0.063359 2.000000 0.26420001 0.00835710
6 -0.047443 2.000000 0.26557542 0.01184108
7 -0.047443 2.000000 0.26557542 0.01184108
8 0.235229 2.000000 0.00750535
0.16109963
9 0.248490 2.000000 0.00314739
0.11880444
10 0.248490 2.000000 0.00314739
0.11880444
*EMSL 6-31G***
Total energy: -153.17163103454254
# Projected DOS for atomic kind O at iteration step i = 0, E(Fermi) =
0.258425 a.u.
# MO Eigenvalue [a.u.] Occupation s
p d
1 -18.391769 2.000000 0.99911933
0.00000095 0.00000011
2 -18.287838 2.000000 0.99931300
0.00000016 0.00000091
3 -0.621948 2.000000 0.46425916
0.00050230 0.00011727
4 -0.330907 2.000000 0.85874910
0.00580413 0.00013641
5 -0.055743 2.000000 0.00664550
0.71507112 0.00712147
6 -0.039314 2.000000 0.00000000
0.72193723 0.00526740
7 -0.039314 2.000000 0.00000000
0.72193723 0.00526740
8 0.243824 2.000000 0.00090864
0.86122143 0.00339013
9 0.258425 2.000000 0.00000000
0.90746434 0.00061255
10 0.258425 2.000000 0.00000000
0.90746434 0.00061255
# Projected DOS for atomic kind H at iteration step i = 0, E(Fermi) =
0.258425 a.u.
# MO Eigenvalue [a.u.] Occupation s p
1 -18.391769 2.000000 0.00086680
0.00001282
2 -18.287838 2.000000 0.00065225
0.00003368
3 -0.621948 2.000000 0.52448247 0.01063880
4 -0.330907 2.000000 0.03064083 0.10466953
5 -0.055743 2.000000 0.26540735 0.00575456
6 -0.039314 2.000000 0.26249598 0.01029939
7 -0.039314 2.000000 0.26249598 0.01029939
8 0.243824 2.000000 0.00792147
0.12655833
9 0.258425 2.000000 0.00392651
0.08799661
10 0.258425 2.000000 0.00392651
0.08799661
So those are similar, *but for the NMR shifts:*
*x2c-tavpall-s.1*
Shielding atom at atomic positions. # tensors printed 6
1O O 0.000000 0.000000 0.000000
SIGMA from SOFT J
XX = 25520.4169 XY = -9631.0091 XZ = -9479.0517
YX = -9639.7596 YY = 25609.1113 YZ = -9614.6107
ZX = -9671.1728 ZY = -9507.2257 ZZ = 25776.7155
SIGMA from LOCAL J
XX = -1651.2810 XY = 747.3953 XZ = 737.5936
YX = 410.9983 YY = -1647.5841 YZ = 710.1340
ZX = 412.4832 ZY = 729.2310 ZZ = -1702.0936
SIGMA TOTAL
XX = 23858.3300 XY = -8905.9700 XZ = -8764.3298
YX = -9252.3112 YY = 23949.7063 YZ = -8927.6288
ZX = -9282.5714 ZY = -8801.8203 ZZ = 24064.7122
* ISOTROPY = 23957.5828 ANISOTROPY = 13597.1974*
2H H 1.221236 1.221236 1.221236
SIGMA from SOFT J
XX = 7106.0609 XY = -2398.1745 XZ = -2394.6978
YX = -2400.3592 YY = 7110.2761 YZ = -2395.4492
ZX = -2406.3554 ZY = -2410.7282 ZZ = 7097.8572
SIGMA from LOCAL J
XX = 7.7628 XY = -6.4796 XZ = -6.3556
YX = -8.0445 YY = 8.8412 YZ = -5.1384
ZX = -8.9021 ZY = -6.2532 ZZ = 7.3640
SIGMA TOTAL
XX = 7103.0178 XY = -2427.0102 XZ = -2423.9251
YX = -2431.9536 YY = 7107.2965 YZ = -2423.7397
ZX = -2439.1393 ZY = -2440.8070 ZZ = 7095.3116
* ISOTROPY = 7101.8753 ANISOTROPY = 3650.1793*
*EMSL 6-31G***
Shielding atom at atomic positions. # tensors printed 6
1O O 0.000000 0.000000 0.000000
SIGMA from SOFT J
XX = 255.4334 XY = 31.8292 XZ = 31.8290
YX = 31.8292 YY = 255.4334 YZ = 31.8288
ZX = 31.8290 ZY = 31.8293 ZZ = 255.4335
SIGMA from LOCAL J
XX = 198.7708 XY = -5.8487 XZ = -5.8488
YX = -3.9238 YY = 198.7708 YZ = -5.8489
ZX = -3.9238 ZY = -5.8486 ZZ = 198.7709
SIGMA TOTAL
XX = 461.5226 XY = 24.0795 XZ = 24.0793
YX = 26.0044 YY = 461.5227 YZ = 24.0789
ZX = 26.0042 ZY = 24.0797 ZZ = 461.5227
* ISOTROPY = 461.5227 ANISOTROPY = 74.1672*
2H H 1.221236 1.221236 1.221236
SIGMA from SOFT J
XX = 1.0927 XY = -6.7369 XZ = -6.7370
YX = -6.7370 YY = 1.0927 YZ = -6.7370
ZX = -6.7369 ZY = -6.7370 ZZ = 1.0927
SIGMA from LOCAL J
XX = 2.5894 XY = -1.0185 XZ = -1.0185
YX = -2.3805 YY = 2.5894 YZ = -1.0185
ZX = -2.3805 ZY = -1.0185 ZZ = 2.5894
SIGMA TOTAL
XX = 11.0005 XY = -9.6564 XZ = -9.6565
YX = -11.0185 YY = 11.0005 YZ = -9.6565
ZX = -11.0185 ZY = -9.6565 ZZ = 11.0005
* ISOTROPY = 11.0005 ANISOTROPY = 15.8518*
*Any suggestions are appreciated!*
*Sincerely,*
*Ron*
On Friday, August 12, 2022 at 4:11:27 AM UTC-4 Marcella Iannuzzi wrote:
> Dear Ron
>
> Could you check the ground state electronic structure with the different
> basis sets?
> For instance PDOS, population etc. Are they different?
> You could also check and compare the localisation and the position of the
> Wannier centres with the different basis sets.
> Best
> Marcella
>
> On Thursday, August 11, 2022 at 9:27:43 PM UTC+2 reco... at gmail.com wrote:
>
>> I am reposting this with a proper subject from conversation"REFTRAJ for
>> LINRES".
>> When I use the EMSL 6-31G** basis sets I get reasonable nmr shifts, but
>> with basis sets that are supposed to be optimal for nmr from
>> basissetexchange.org like pcSseg and x2c-tavpall-s.1 I get crazy huge
>> NMR shifts (printed as ****). It is not a cut off issue because results
>> change little doubling the cutoff from 100 to 200 Ryd.
>>
>> Is there an issue with what basis sets are supported, or is there a
>> problem with the cp2k formats from www.basissetexchange.org?
>>
>> There are no error messages.
>>
>> Thanks for any help.
>>
>> Sincerely,
>>
>> Ron
>>
>>
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