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From: Phuong-Cac Nguyen <Phuong-Cac.Nguyen ^%at%^ unisa.edu.au>
To: "'chemistry:~at~:ccl.net'" <chemistry:~at~:ccl.net>
Subject: ab initio method for organic compounds
Date: Fri, 18 Aug 2000 12:07:04 +0930
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Dear CCLers,

I wish to calculate LUMO and HOMOs for N-Allyl-O-Alkyl thiocarbamate 
molecules using an ab initio method. These are straight chain molecules 
containing C, O, N, H and C=C, C=S bonds with up to 12 atoms in 
the backbone.

Which  ab initio method should I use ?
Which basis sets ?

Thank you for your time. 

Phuong-Cac



Thi Phuong-Cac Nguyen
Ian Wark Research Institute
University of South Australia
Australia
phuong-cac.nguyen[ AT ]unisa.edu.au