Hi all,
I am trying to calculate the total energy of G2 test set of molecules. I take the geometry from this website http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/g2geoma.htm. All molecules are running well except CS2 and COS. I attach the input file of CS2 molecule -
start CS2
charge 0
geometry units angstroms
S 0.000000 0.000000 1.561117
C 0.000000 0.000000 0.000000
S 0.000000 0.000000 -1.561117
end
basis spherical
* library aug-cc-pvdz
end
dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct
decomp
maxiter 10000
mult 1
end
task dft energy
But the output says, there is an error related to the specified geometry.
For COS also the same case happens.
Can anyone please help me why I got this error?
Thanking You,
Bikash Patra.
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