G94: how much iterations does "freq=numer" need?
I'm trying to calculate IR spectra of aromatic molecules
which has to be done using "Freq=(numer,restart)"
(g94 users know what I mean)
Each step of a numerical differentation needs 4.5 h cpu time.
I assume the lines
"Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 1."
mean that one step is starting.
Question: How much steps does a calculation (using Cs symmetry) perform?
Can someone give me a hint how to calculate the number of
I didn't get an answer from G94 yet and the handbooks don't mention
Thanks for any help
Elmar Gerwalin, gerwalin : at : chemie.uni-kl.de