Hi Mark,
I think the problem you are hitting is due to the fact that the Hessian code does not have the constrained DFT terms implemented. So when the CPHF code checks that the orbitals you are giving it are solutions to the Kohn-Sham equations that test fails. If you want to you can still do a frequency calculation but you have to use numerical frequencies. I have listed a simple example of such a calculation below:
geometry
o 0.0 0.0 0.0
h 0.0 0.0 2.0
end
basis
* library 6-31g**
end
dft
xc b3lyp
odft
mult 2
iterations 100
cdft 1 1 charge -1
end
driver
maxiter 100
end
task dft optimize
task dft freq numerical
I hope this helps,
Huub
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