[ADF-LIST] Calculation of NMR Parameters

Michael Patzschke m.patzschke at hzdr.de
Tue Feb 16 12:20:32 CET 2021

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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