From NWChem
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Gets Around
Threads 17
Posts 54
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| 1:14:53 AM PDT - Sat, Apr 4th 2015 |
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Use a WebMO server to construct your inp.in file
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I looked at your geometry input, and it seems weird. It looks like there should be a 5-membered ring (imidazole) so I added a C-C bond. I used a WebMO server to look at your XYZ file and construct the input file for a new job. You can use the demo site at www.webmo.net (1-minute CPU limit), or chem.uaf.edu/facilities/WebMO which has a longer limit, or you can download and install the free version of WebMO on your local computer (it has some limitations though).
Here is the input file I used (you don't need a "driver" section: maxiter goes in an "scf" section. Also, you forgot to tell NWC that your ion is a singlet.
title "C8H15N2"
charge 1
geometry
C 0.00000000 0.00000000 0.00000000
N 0.64538621 1.37210813 0.10581077
C 2.06473327 1.49280426 0.11511830
N 2.38820598 2.87598476 0.22178292
C 1.16877606 3.61014120 0.27839774
C 0.09165421 2.68069432 0.20672301
H -0.98992847 2.81549367 0.21711815
H 0.96313106 4.67739774 0.36069974
C 3.84275611 3.31590864 0.25570785
C 3.91251650 4.84977376 0.37399259
C 5.38620545 5.29548611 0.40836390
C 5.45596583 6.82935123 0.52664863
H 4.95912097 7.28287242 -0.33100148
H 6.49903138 7.14482296 0.55097638
H 4.95912098 7.14601609 1.44369202
H 5.88305029 4.97882125 -0.50867948
H 5.88305030 4.84196492 1.26601401
H 3.41567165 5.16643862 1.29103597
H 3.41567164 5.30329495 -0.48365753
H 4.33960096 2.99924378 -0.66133553
H 4.33960097 2.86238745 1.11335797
H 2.86028372 0.74989287 0.05782834
H -1.08469735 0.10706767 0.00825658
H 0.31094375 -0.61393498 0.84527973
H 0.31094375 -0.47707865 -0.92941377
end
basis
* library 6-31G*
end
scf
noprint "final vectors analysis"
singlet
maxiter 100
end
task scf optimize
This job was complete in 8 cycles/3.5 min wall clock time using 8 processors. SCF energy = -420.380837932181 Hartrees.
John Keller, Univ of Alaska
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