Hi. I am trying to run a series of calculations on different uranium based coordination compounds, but I got all of them failing- the scf cycle does not converge
I am copying my input file
GEOMETRY
H -7.232548 -2.275358 0.486014
C -6.492637 -2.338257 1.270217
C -5.497566 -3.323589 0.914568
C -4.261059 -3.510227 1.476223
O -3.832645 -2.851531 2.511246
U -5.071889 -2.454629 4.342482
N -3.643535 -3.269865 6.316560
C -2.706916 -4.327936 6.039378
N -6.500162 -1.639181 2.368390
C -7.436677 -0.581028 2.645611
O -5.978969 -3.919024 4.113230
O -4.164847 -0.990206 4.571715
O -6.311160 -2.057728 6.173702
C -5.882773 -1.398936 7.208675
C -4.646227 -1.585437 7.770299
C -3.651084 -2.570705 7.414682
H -3.553654 -4.202668 1.044363
H -6.590210 -0.706504 7.640498
H -2.911097 -2.633428 8.198828
H -5.714970 -3.878461 0.004695
H -4.428820 -1.030466 8.680109
H -7.977207 -0.326872 1.735034
H -8.142378 -0.910972 3.406560
H -6.898684 0.294988 3.004888
H -2.915897 -4.749701 5.057360
H -1.693684 -3.929138 6.055021
H -2.802846 -5.105133 6.796137
end
BASIS "ao basis" PRINT
U Library "Stuttgart RSC 1997 ECP"
H Library cc-pVDZ
C Library cc-pVDZ
O Library cc-pVDZ
N Library cc-pVDZ
END
CHARGE 0
DPLOT
SPIN spindens
END
scf
direct filesize 100000000
singlet
end
RELATIVISTIC
ZORA
END
DFT
xc pbe96
iterations 500
convergence energy 1e-6 density 1e-5
smear 1
grid fine
mulliken
end
TASK dft optimize
task dft freq
I have tried with and without smear, fine and xfine grid and changing the convergence criteria for energy and density. In all cases, the SCF behaves like this
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -8641.0811366797 -1.14D+04 6.27D+00 1.13D+02 438.2
Grid integrated density: 198.001640727949
Requested integration accuracy: 0.10E-06
sigma= .10D+01 eFermi= -1.22871 T*S= -4.56E+01 nel(1)= 198.00 nel(
d= 0,ls=0.0,diis 2 -8339.8792074782 3.01D+02 6.48D+00 3.94D+02 560.1
Grid integrated density: 198.000395016022
Requested integration accuracy: 0.10E-06
sigma= .10D+01 eFermi= -1.11165 T*S= -5.67E+01 nel(1)= 198.00 nel(
d= 0,ls=0.0,diis 3 -8578.2631970768 -2.38D+02 1.32D+00 1.07D+02 687.6
**************
Requested integration accuracy: 0.10E-06
sigma= .10D+01 eFermi= -0.96883 T*S= -6.04E+01 nel(1)= 198.00 nel(
d= 0,ls=0.0,diis 498 -8631.7121867927 6.15D-03 1.09D-03 1.79D+00 62222.7
Grid integrated density: 198.000545774563
Requested integration accuracy: 0.10E-06
sigma= .10D+01 eFermi= -0.96862 T*S= -6.04E+01 nel(1)= 198.00 nel(
d= 0,ls=0.0,diis 499 -8631.7236499945 -1.15D-02 9.17D-04 1.79D+00 62348.8
Grid integrated density: 198.000545975440
Any idea how I could get convergence?
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