Hello,
When running the following code, I am getting some errors (attached screenshot) for which I can not find a possible reason. I would really appreciate if your assistance.
Code:
start qm91
geometry
C 0.0378637287 1.6215996582 0.0433611897
C 0.0678424464 0.0903574685 0.0264548833
C 0.8220979675 -0.5767270719 -1.1149206349
H 1.0521426872 2.0230674728 0.034843068
H -0.9663524282 -0.2787025096 -0.0041264702
H 3.5610821662 -0.0017178061 0.2754496939
H 1.03690375 -0.6890197511 3.1199026603
end
basis
* library 6-311++G(3df,3pd)
end
dft
grid xfine
xc xpbe96 pw91lda cpbe96 nonlocal
decomp
vectors output qm91.movecs # this line is new
iterations 100
end
task dft
Thanks.