From: Adam T. <a-t...@st...> - 2006-09-26 23:11:07
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So I started looking at parsing Jaguar files today. None of the files I've looked at have any mocoeffs! Unless they are identified differently than what I'm used to---PyMOlyze looks for a line like "Occupied + virtual Orbitals- final wvfn". Noel, do you still have access to Jaguar? If not, I'll have to pester my labmate to run a few calcs for us and explain the parameters she uses. Adam |