[CP2K-user] [CP2K:17503] Re: Basis sets for NMR

[Ronald Cohen]

Thank you very much for the suggestion. I tried EPSFIT=1e-07 and 
x2c-tavpall-s.1 is still terrible or even worse:

Shielding atom at atomic positions. # tensors printed      6               
     
     1O  O          0.000000       0.000000       0.000000
 SIGMA from SOFT J
  XX = 31638.5971  XY = **********  XZ = **********
  YX = **********  YY = 31748.2856  YZ = **********
  ZX = **********  ZY = **********  ZZ = 31930.4031
 SIGMA from LOCAL J
  XX =  -818.8182  XY =   385.1581  XZ =   378.9823
  YX =   206.3453  YY =  -816.8239  YZ =   366.3063
  ZX =   206.6750  ZY =   375.1724  ZZ =  -845.2912
 SIGMA TOTAL
  XX = 30805.1110  XY = **********  XZ = **********
  YX = **********  YY = 30915.7381  YZ = **********
  ZX = **********  ZY = **********  ZZ = 31071.2597
  ISOTROPY =   30930.7029  ANISOTROPY =   16782.2884
     2H  H          1.221236       1.221236       1.221236
 SIGMA from SOFT J
  XX =  7207.3967  XY = -2385.0046  XZ = -2381.5027
  YX = -2387.5623  YY =  7210.8500  YZ = -2381.6744
  ZX = -2393.5466  ZY = -2397.6103  ZZ =  7197.9781
 SIGMA from LOCAL J
  XX =    -3.7427  XY =     0.6390  XZ =     0.5561
  YX =     0.0340  YY =    -3.0295  YZ =     1.9120
  ZX =    -0.7421  ZY =     1.0471  ZZ =    -3.8553
 SIGMA TOTAL
  XX =  7188.9861  XY = -2406.0057  XZ = -2403.0887
  YX = -2410.4407  YY =  7192.0970  YZ = -2402.2695
  ZX = -2417.4847  ZY = -2419.7320  ZZ =  7180.2706
  ISOTROPY =    7187.1179  ANISOTROPY =    3618.1086

with EPSFIT=1e-7 the soft basis shows:

                  Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s                5.119805       
0.000000
                                                         1.176403       
0.000000
                                                         0.465461       
0.000000
                                                         0.185009       
0.000000

but it does not seem to have helped.

Sincerely,
Ron

On Friday, August 12, 2022 at 4:04:19 AM UTC-4 Matthias Krack wrote:

> Hi Ron
>
>  
>
> The exponent 5.11 of the O x2c-TZVPall-2c basis set is not included in the 
> GAPW soft basis set. I suggest to reduce EPSFIT 
> <https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#EPSFIT> 
> to 1.0E-6 (or less) to achieve that. This is just one possible issue and I 
> do not claim that it will solve all your problems.
>
>  
>
> HTH
>
>  
>
> Matthias 
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Ronald Cohen <reco... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Thursday, 11 August 2022 at 21:35
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:17466] Re: Basis sets for NMR
>
>  
>
> Here is the example for iceX with x2c-tavpall-s. 
>
>  
>
> Sincerely,
>
>  
>
> Ron
>
>  
>
> On Thursday, August 11, 2022 at 3:27:43 PM UTC-4 Ronald Cohen 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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