[CP2K-user] [CP2K:17506] Re: Basis sets for NMR

[Ronald Cohen]

So what is it about periodic boundary conditions that can made an 
all-electron basis set fail for nmr with GAPW? The parameters discussed in 
the forum for GAPW do not seem specific for periodic boundary conditions. 
If this is a convergence issue rather than a bug, I would appreciate any 
guidance on what I should tune. Thank you!

Sincerely,

Ron


On Tuesday, August 16, 2022 at 5:13:02 PM UTC-4 Ronald Cohen wrote:

> 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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>>
>>

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