From NWChem
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Just Got Here
Threads 2
Posts 2
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| 12:57:07 AM PST - Fri, Jan 20th 2012 |
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I read the manual and found that there is no geometry optimization with spin constrain.
Note: No gradients have been implemented for the spin constaints case. Geometry optimizations can only be performed using the charge constaint.
However, when I add "optimize" in the task line together with spin constrain, the optimization can run.
I am wondering if it is true, or I just get something wrong?
The input of mine is:
title "opt"
SCRATCH_DIR /state/partition1/
memory 3000 mb
charge 0
geometry noautoz nocenter noautosym
C -0.38673559 35.09265553 0.00000000
H -1.47326007 35.11077660 0.00000000
H 0.11980224 36.05137652 0.00000000
....
....
end
basis
* library 6-31G**
end
dft
xc b3lyp
convergence nolevelshifting
odft
cdft 24 25 spin 1.0
cdft 94 95 spin -1.0
mulliken
iterations 200
grid nodisk
end
DRIVER
MAXITER 100
end
task dft optimize
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