Small +ve freqs in HF
Greetings all,
Some simple questions for those more familiar with ab initio than I:
As I understand it, the presence of a small real frequency in a
Hartree-Fock calculation is regarded as evidence that on increasing
basis size, the constrained structure may turn out to be a saddle point,
with the mode in question becomming imaginary.
My question is: How small is small?
I am performing calculations on semi-aromatic heterocycles, and at
HF|6-31g* in Cs symmetry, I find a frequency of 8 /cm. Others around
30-50 /cm. The ring is somewhat prone to puckering, and indeed some
similar calculations have produced C1 structures.
My other question is: Does inclusion of electron correlation (e.g. MP2)
with analytic second derivatives tend to produce similar results in terms
of symmetry breaking as increasing basis set? (I understand that answers
to these questions may depend very much on the nature of the systems
being studied.)
Jeremy
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Jeremy Greenwood
Department of Pharmacology
University of Sydney