Multiple Jobs in One File

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Clicked A Few Times
Threads 1
Posts 5
11:10:57 PM PST - Sun, Nov 30th 2014
I was wondering how to run multiple jobs in one file (I am running version 6.5).
I have tried running the sample given here, but it fails unless I explicitly include line breaks instead of semicolons.

http://www.nwchem-sw.org/index.php/Charge

geometry; Li 0 0 0; H 0 0 1.64; end basis; Li library 3-21g; H library 3-21g; end
scf; uhf; singlet; end task scf optimize
charge 1 scf; uhf; doublet; end task scf
charge 2 scf; uhf; singlet; end task scf

I am trying to run multiple single point energies in one input. Something like this sample below, but it is not working and I cannot seem to figure out how to accomplish this.

===========================================
dft

 xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0

 cam 0.30 cam_alpha 0.25 cam_beta 0.75

 direct

end

basis

  h library 6-31+G*

  c library 6-31+G*

end

geometry  

 C       -0.004258560     -0.666846860      0.000000000

 C        0.065798460      0.664851530      0.000000000

 H        0.895890970     -1.291012630      0.000000000

 H       -0.964177780     -1.193752720      0.000000000

 H        1.026094150      1.191512990      0.000000000

 H       -0.834243670      1.288658510      0.000000000

end

task dft energy

charge 1

scf

 uhf

 doublet

end

task dft energy
===========================================

Regards,
Brad Rose

Forum Vet
Threads 3
Posts 844
1:31:15 PM PST - Mon, Dec 1st 2014
Brad
Could you report the error messages you are getting?

Clicked A Few Times
Threads 1
Posts 5
11:44:15 PM PST - Mon, Dec 1st 2014
The first task is run without problem and the second single point energy job appears to be recognized. However I recieve the message below which seems to indicate that the charge and scf variables were not picked up for some reason.


 The DFT is already converged 

        Total DFT energy =    -78.353497795620

Task  times  cpu:        0.0s     wall:        0.0s

Forum Vet
Threads 3
Posts 844
10:45:08 AM PST - Tue, Dec 2nd 2014
You have specified a dft task instead you probably want a scf task.
In other words the second line
task dft energy
should be replaced by
task scf energy

Clicked A Few Times
Threads 1
Posts 5
12:35:36 AM PST - Wed, Dec 3rd 2014
I now realise that this was my fault for not throughly reading the manual. What I want is two DFT calculations and not 'SCF'. I am used to other programs where you specify UHF to do unrestricted DFT and hence my confusion. Thanks for the help
The input that I found which works for my purposes is:

dft

 xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0

 cam 0.30 cam_alpha 0.25 cam_beta 0.75

 direct

end

basis

 h library 6-31+G*

 c library 6-31+G*

end

geometry  

C       -0.004258560     -0.666846860      0.000000000

C        0.065798460      0.664851530      0.000000000

H        0.895890970     -1.291012630      0.000000000

H       -0.964177780     -1.193752720      0.000000000

H        1.026094150      1.191512990      0.000000000

H       -0.834243670      1.288658510      0.000000000

end

task dft energy

charge 1

dft

 odft

 mult 2

end

task dft energy


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