I have a rather large paramagnetic molecule (65 atoms) that I would like to calculate NMR shielding values for. Here is my input file:
echo
start nmrepr
memory stack 500 heap 250 global 750 mb
charge -2
geometry noautoz units angstrom nocenter
symmetry c1
load geom.xyz
end
basis "ao basis" print
* library Def2-SVP
end
relativistic
zora on
zora:cutoff_NMR 1d-8
zora:cutoff 1d-30
end
dft
odft
mult 3
xc pbe0
iterations 50
convergence lshift 0.75 damp 90 rabuck 30
semidirect filesize 100000000
end
property
gshift
hyperfine
shielding
end
task dft property
I seem to obtain SCF convergence in 28 iterations, giving the following final iteration:
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.8,diis 28 -2341.0843647713 -9.40D-08 1.98D-06 3.46D-08 5265.9
5.38D-07 4.47D-08
After the ZORA property calculations, the CPHF module began and gave me an error:
SCF residual: 3.7395528743051777E-002
------------------------------------------------------------------------
cphf_solve2:SCF residual greater than 1d-2 0
------------------------------------------------------------------------
How is that the case after reaching SCF convergence earlier? And how do I try to lower the SCF residual in the CPHF module?
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