Hello everyone,
I ran into trouble doing geometry optimizations using D3-vdW corrections.
Examplary case: deprotonated Thymine
geometry noautoz noautosym
N 28.244018096 33.246369348 11.861178719
C 26.957713719 33.685034935 11.926387900
H 26.823102260 34.757893956 11.867853974
C 25.930007044 32.837449783 12.064908038
C 24.513432935 33.276081116 12.167416770
H 24.425223267 34.360732076 12.102674481
H 23.909994128 32.821313542 11.381993139
H 24.078438912 32.937259852 13.107471042
C 26.234367695 31.397900833 12.147964689
O 25.298061166 30.602638634 12.306878919
N 27.525290642 30.994407595 12.048677282
C 28.536759287 31.851707150 11.897827184
O 29.728553304 31.547621191 11.786332588
C 29.336853247 34.156507367 11.653137720
H 30.142174569 33.932485013 12.347562797
H 28.984684813 35.174718687 11.805840101
H 29.744704919 34.063888929 10.645354658
end
charge -1
scratch_dir temp
start
basis
C library Def2-SVP
O library Def2-SVP
N library Def2-SVP
H library Def2-SVP
end
memory 5000 mb
dft
xc xpbe96 cpbe96
disp vdw 3
direct
iterations 1000
noprint "final vectors analysis"
end
task dft optimize
It does not crash as such but it just creates totally weird geometries that destroy the molecule. I noticed that already in the first electronic SCF, the estimated vdW Energies are very large.
Dispersion correction = -1.517049126987
I did a comparative run with Turbomole and there it is ~-0.02 and also the optimization finishes without problem.
Anything obvious I should change?
Cheers
B
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