Multiple Jobs in One File


Clicked A Few Times
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://nwchemgit.github.io/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
Brad
Could you report the error messages you are getting?

Clicked A Few Times
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
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
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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