Hi,
My TPSS-D3 calculation (of two water molecules) is running for a day, but it's still not converging.
echo
start molecule
title "water"
charge 0
geometry units angstroms print xyz autosym
O -3.75300 -1.11000 -0.06100
H -2.90200 -0.61700 0.06000
H -4.26400 -0.92900 0.76700
O -4.58700 2.05000 0.40100
H -3.75400 1.79600 0.87300
H -4.37900 1.92000 -0.55800
end
basis
* library 6-311++G(3df,3pd)
end
dft
xc xtpss03 ctpss03
mult 1
direct
disp vdw 3
end
task dft optimize
task dft freq numerical
For some reason, I am still stuck at the first SCF
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -152.93031696 0.0D+00 0.00000 0.00000 0.00000 0.00000 89.7
@ 1 -152.93031696 0.0D+00 0.00000 0.00000 0.00000 0.00000 113.0
@ 1 -152.93031696 0.0D+00 0.00000 0.00000 0.00000 0.00000 113.0
but my calculation is still running.
Any suggestion on how to solve this problem?
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