From NWChem
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Just Got Here
Threads 2
Posts 4
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| 11:27:04 AM PDT - Wed, Apr 2nd 2014 |
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Thanks!
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Thanks a lot, it worked .
I have a few more questions, It might be trivial, but sorry im new to nwchem! Still learning.
1. The output xyz file is created for each iteration, right? Hence the last xyz output file (eg. test-015) will be the final coordinates of the optimized molecule?
2. I tried the same optimization for a cation. The energy doesn't seem to converege. I increased the maxiter as well. Can you please look at the program below and suggest what might be the issue?
start IL_Cation
title "IL Cation in 6-31g basis set"
charge 1
geometry units au
N 1.05976 0.07994 0.00616
C 0.41039 -1.04148 -0.08031
N -0.88835 -1.04148 -0.08031
C -1.53773 0.07994 0.00616
C -0.86627 1.23950 0.09558
C -1.60560 -2.28011 -0.17582
C 2.49426 0.07994 0.00616
C 3.00093 1.50877 0.11634
C 4.52093 1.50877 0.11634
C 5.02759 2.93760 0.22652
H 0.92639 -1.93257 -0.14902
H -2.56973 0.07994 0.00616
H -1.12357 2.23595 0.17242
H -2.65759 -2.08517 -0.16079
H -1.34711 -2.90671 0.65211
H -1.34711 -2.77237 -1.09002
H 2.85093 -0.35580 -0.90368
H 2.85093 -0.49014 0.83845
H 2.64426 1.94451 1.02619
H 2.64426 2.07885 -0.71594
H 4.87759 1.07303 -0.79350
H 4.87759 0.93869 0.94863
H 4.67091 3.50767 -0.60576
H 6.09759 2.93760 0.22652
H 4.67092 3.37334 1.13637
end
basis
H library 6-31g
C library 6-31g
N library 6-31g
end
driver
xyz testcation
maxiter 200
end
task scf optimize
I was going through some of the posts in this forum, some people think theres a bug in optimizing the anion. Please help, Thank youuu!
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