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
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