Output XYZ file
Just Got Here
11:48:35 PM PDT - Tue, Apr 1st 2014
Hi, I really need immidiate help with my file im working for my university project. I am working on geometry optimization file, and I need the output xyz coordinates to run cosmo calculations on the molecule. I inputed the driver command, but the files arnt being formed. Please take a look at my program below and suggest where I would be going wrong. I'd be greatful!

start hexadecane
title "Hexadecane in 6-13 g basis set"
geometry units au
C 1.01239 -0.09867 -0.01056
C 2.53239 -0.09867 -0.01056
C 3.03905 -1.52360 -0.16310
C 4.55905 -1.52360 -0.16310
C 5.06571 -2.94853 -0.31564
C 6.58571 -2.94853 -0.31564
C 7.09237 -4.37346 -0.46818
C 8.61237 -4.37346 -0.46818
C 9.11903 -5.79839 -0.62072
C 10.63903 -5.79839 -0.62072
C 11.14570 -7.22332 -0.77326
C 12.66570 -7.22332 -0.77326
C 13.17236 -8.64825 -0.92580
C 14.69236 -8.64825 -0.92580
C 15.19902 -10.07318 -1.07834
C 16.71902 -10.07318 -1.07834
H 0.65573 0.90441 0.09682
H 0.65572 -0.69320 0.80444
H 0.65572 -0.50721 -0.93294
H 2.88906 0.30988 0.91182
H 2.88906 0.49587 -0.82556
H 2.68238 -1.93214 -1.08548
H 2.68238 -2.11813 0.65189
H 4.91572 -1.11505 0.75928
H 4.91572 -0.92906 -0.97810
H 4.70904 -3.35707 -1.23802
H 4.70904 -3.54306 0.49935
H 6.94238 -2.53998 0.60674
H 6.94238 -2.35399 -1.13064
H 6.73571 -4.78200 -1.39056
H 6.73570 -4.96799 0.34681
H 8.96904 -3.96491 0.45419
H 8.96904 -3.77892 -1.28318
H 8.76237 -6.20693 -1.54310
H 8.76237 -6.39292 0.19427
H 10.99570 -5.38984 0.30165
H 10.99570 -5.20385 -1.43572
H 10.78903 -7.63186 -1.69564
H 10.78903 -7.81785 0.04173
H 13.02236 -6.81477 0.14911
H 13.02236 -6.62878 -1.58826
H 12.81569 -9.05679 -1.84818
H 12.81569 -9.24278 -0.11081
H 15.04902 -8.23970 -0.00343
H 15.04903 -8.05371 -1.74080
H 14.84235 -10.48172 -2.00072
H 14.84235 -10.66771 -0.26335
H 17.07568 -9.47864 -1.89334
H 17.07569 -11.07625 -1.18573
H 17.07569 -9.66464 -0.15597
end
basis
H library 6-31g
C library 6-31g
end
task scf

restart hexadecane
title "hexadecane geometry optimization"
task scf optimize
driver
xyz test
end
driver
maxiter 200
end

A document named "test" should be formed according to my program, but that isn't happening. Please suggest where I might be going wrong. Looking foward to your earliest replies!

Forum Vet
9:58:27 AM PDT - Wed, Apr 2nd 2014
Order
Vandhana16
You need to move the driver input section before the task line since the input is parsed sequentially.


start hexadecane
title "Hexadecane in 6-13 g basis set"
geometry units au
 C 1.01239 -0.09867 -0.01056
 ...
end
basis
 H library 6-31g
 C library 6-31g
end

driver
 xyz test
 maxiter 200
end

task scf optimize

Just Got Here
11:27:04 AM PDT - Wed, Apr 2nd 2014
Thanks!
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!

Gets Around
1:14:53 AM PDT - Sat, Apr 4th 2015
Use a WebMO server to construct your inp.in file
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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