[ADF-LIST] Calculation of NMR Parameters

Michael Patzschke m.patzschke at hzdr.de
Wed Feb 17 08:53:29 CET 2021

Thank you Erik for your reply. I have attached an input of a related smaller compound. The NMR calculation also fails to converge in this case, but the fluctuations are much smaller than in the original compound.

Again, I appreciate all suggestions!

Best regards,
Michael



> On 16. Feb 2021, at 13:18, Erik van Lenthe <vanlenthe at scm.com> wrote:
> 
> Dear Michael Patzschke,
> 
> If it is not a secret Th(IV) complex could you send the full input of the calculation to me or to support at scm.com <mailto:support at scm.com> ?
> There have been several changes between ADF2016 and ADF2020.
> At the moment I have no idea which of these changes are responsible for why you get such bad convergence in the NMR part.
> 
> Best regards,
> Erik van Lenthe
> SCM
>> Hello,
>> 
>> I have a closed shell Th(IV) complex that I try to simulate the NMR spectrum for. The calculation is not at all converging. To see the influence of relativistic effects I tried the calculation both non-relativistically, scalar-relativistically and including SO coupling. 
>> 
>> All calculations were done with the PBE0 functional and a TZ2P basis set for all atoms, no core and a “good” integration grid and COSMO for THF as a solvent. The SCF goes through fine, the NMR part starts and then utterly fails to converge. I have calculated similar systems in the past with ADF2016 and convergence was achieved within 6-10 iteration steps. Now the calculations have been going through more than 90 steps and show no sign of convergence. 
>> 
>> Are there any new parameters that have to be set in ADF2020 to achieve better convergence? The structure was optimised scalar relativistically at the same level. I am at a loss of what to do and I’d appreciate any advise on the matter.
>> 
>> This is the relevant part of the input file:
>> 
>> Engine ADF
>>     Basis
>>         Type TZ2P
>>         Core None
>>     End
>>     Save TAPE10
>>     XC
>>         Hybrid PBE0
>>     End
>>     Solvation
>>         Surf Delley
>>         Solv name=Tetrahydrofuran cav0=0.0 cav1=0.0067639
>>         Charged method=CONJ
>>         C-Mat POT
>>         SCF VAR ALL 
>>         CSMRSP
>>     End
>>     NumericalQuality Good
>> EndEngine
>> eor
>> 
>> # =======
>> # NMR NMR
>> # =======
>> 
>> cp "${AMS_RESULTSDIR-${AMS_JOBNAME-ams}.results}/adf.rkf" TAPE21
>> cp "${AMS_RESULTSDIR-${AMS_JOBNAME-ams}.results}/TAPE10" TAPE10
>> 
>> "$AMSBIN/nmr" << eor
>> NMR
>>     out    iso
>>     adfgui
>>     Atoms 102 104 106 108 110 112 114 116 118 120 
>>     Atoms 122 124 126 128 130 132 134 136 138 140 
>>     Atoms 50 52 54 56 58 60 62 64 66 68 
>>     Atoms 70 72 74 76 78 80 82 84 86 88 
>>     Atoms 90 92 94 96 98 100 
>>     u1k best
>>     calc all
>> End
>> 
>> eor
>> 
>> Best regards,
>> Michael
>> 
>> 
>> _______________________________________________
>> ADFlist mailing list
>> ADFlist at scm.com <mailto:ADFlist at scm.com>
>> https://lists.scm.com/mailman/listinfo/adflist <https://lists.scm.com/mailman/listinfo/adflist>
> 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.scm.com/pipermail/adflist/attachments/20210217/3f4d28b8/attachment-0002.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mini_peba_sr_nmr.run
Type: application/octet-stream
Size: 6904 bytes
Desc: not available
URL: <https://lists.scm.com/pipermail/adflist/attachments/20210217/3f4d28b8/attachment-0001.obj>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.scm.com/pipermail/adflist/attachments/20210217/3f4d28b8/attachment-0003.html>


More information about the ADFlist mailing list