From NWChem
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Just Got Here
Threads 2
Posts 4


10:48:35 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 613 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 631g
C library 631g
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!
Thank youu




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Threads 10
Posts 1631


8:58:27 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 613 g basis set"
geometry units au
C 1.01239 0.09867 0.01056
...
end
basis
H library 631g
C library 631g
end
driver
xyz test
maxiter 200
end
task scf optimize




Just Got Here
Threads 2
Posts 4


10:27:04 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. test015) 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 631g 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 631g
C library 631g
N library 631g
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
Threads 18
Posts 62


12:14:53 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 5membered ring (imidazole) so I added a CC 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 (1minute 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 631G*
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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