in my calculated frequencies for a uranium containing closed-shell
I get one imaginary frequency which is doubly degenerate due to
Now, while it is perfectly possible that these are 'real' because the
would have a lower symmetry in its ground state, I am still wondering
whether this is, in fact, noise, given that the calculated frequencies
Thus, my questions are: What is the accuracy of the finite-difference
frequencies for very floppy modes? Can calculated frequencies of 13i
still be noise? Any further comments on the subject?
I am using scalar ZORA, INTEGRATION 8, default values for
PW91, frozen core ZORA basis V, cartesian coordinates, D5 symmetry.
Thank you very much!
Best regards, Georg
-- Dr. Georg Schreckenbach phone: +44-1925-603849 CLRC Daresbury Laboratory FAX: +44-1925-603634 Daresbury, Warrington, Cheshire, WA4 4AD, UK firstname.lastname@example.org http://www.geocities.com/gschreckenbach/Received on 2001-02-15 11:10:16
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