From NWChem
Viewed 98 times, With a total of 2 Posts
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| 11:29:52 PM PDT - Mon, Mar 27th 2017 |
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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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Gets Around
Threads 1
Posts 131
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| 5:02:53 AM PDT - Tue, Mar 28th 2017 |
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The code is having issues generating the internal coordinates for the molecule. The easiest fix is to tell it not to generate the internal coordinates. Switch
geometry units angstroms
to
geometry units angstroms noautoz
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