[ADF-LIST] Calculation of NMR Parameters

Michael Patzschke m.patzschke at hzdr.de
Thu Feb 18 16:16:52 CET 2021

Thank you Erik, that did the trick. And it also works for the far larger complexes on my list.

Best regards,
Michael

> On 18. Feb 2021, at 10:54, Erik van Lenthe <vanlenthe at scm.com> wrote:
> 
> Dear Michael,
> 
> Thanks for the bug report.
> The failing convergence of the NMR calculation is due to the auxiliary fit used in calculation of Hartree-Fock exchange like integrals needed in the GIAO formalism that is used in NMR chemical shielding calculations.
> Workaround for this molecule is to use a different Quality than Quality Good for the RIHartreeFock method in the ADF calculation, include:
> RIHartreeFock
>   Quality Normal
> End
> or
> RIHartreeFock
>   Quality VeryGood
> End
> 
> or to use the old RI Hartree-Fock method (that was used in ADF2016):
> RIHartreeFock
>   Useme False
> End
> 
> Best regards,
> Erik
> SCM
> 
>> 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 <mailto: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
>>>> 
>>>> 
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>>> 
>> 
>> 
>> 
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