Subject: multiplicities and type of calculation

From: [email-masked] (Daniel Glossman)
Date: Sat, 2 Mar 96 22:49:01 WST

Dear netters: 

I am trying to perform some calculations of simpler non-alternate cyclic 
molecules (carbon core), namely, of substituted cyclo-pentadienyl anion and 
of substituted cycloheptatrienyl (tropilium) cation: 
cyclo-C5H4R (-1), and cyclo-C7H6R (+1), R = OH, NH2, F, Me, CHO, CN, NO, NO2 

My first question is: If I want to do geometry optimizations for those species,
which will be the spin multiplicity for each of them? Should it be an RHF, UHF
or ROHF calculation?

My second question is: Can somebody point me to references of previos ab
initio calculations and literature on the mentioned species?

I thank you in advance for a kind consideration of this request.

Best regards  

							Daniel Glossman

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					Dr. Daniel Glossman
CEQUINOR (CONICET)                          Universidad Nacional de Lujan
Departamento de Quimica                     Departamento de Ciencias Basicas
Facultad de Ciencias Exactas                Casilla de correo 221
Universidad Nacional de La Plata            (6700) Lujan
Casilla de correo 962                       Republica Argentina
(1900) La Plata Republica Argentina         Tel: (54) 323 23171/23979/20380
Tel/FAX: (54) 21 259485 				    FAX: (54) 323 25795		
e-mail: [email-masked]                email: [email-masked]
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