Subject: CAChe vs Spartan, question of UV calculation/prediction

From: STEVE BAERTSCHI / 276-1388 / DROP 0724 <[email-masked]>
Date: Tue, 19 Dec 1995 13:28:08 -0500 (EST)

I am an organic/analytical chemist investigating the use of computational 
chemistry, and therefore consider myself pretty unknowledgeable of the field.  
I have a question for the Spartan / CAChe experts out there...One of the 
more significant aspects I am interested in is the ability to predict UV 
spectra of novel small molecules (m.w. range typically 100-1000, organic 
molecules).  I have read a little, and seen demonstrated briefly, the CAChe 
software package which allows calculation/prediction of UV spectra, I think 
using ZINDO.
  
Questions:
Does the CAChe software do a good job of predicting real-world spectra?
Does Spartan have a similar ZINDO module?  If it does, how do the two 
user-inferfaces compare?

I am also interested in these parameters:  Reactivity of molecules (where is 
the most nucleophilic site, the most electrophilic site, where would radical 
attack occur, which hydrogen atom is easiest to abstract, how does the electron 
density map look at defined pH's, etc.), pKa estimation, IR prediction, 
conformation, etc...and EASE OF USE for a non-expert!

I guess I presume since this is a Spartan mailing list that I may get some 
biased responses...but I am interested in any comparative information or 
recommendations on the two systems, even if it is biased!   I appreciate any
help I can get!

Steve Baertschi
Eli Lilly and Company
317-276-1388

From: BAERTSCHI STEVE W             (MCVAX0::RC80281)

To:   VMS MAIL ADDRESSEE            (IN::"[email-masked]")
cc:   BAERTSCHI STEVE W             (MCVAX0::RC80281)