Subject: NBO: $CHOOSE and $DEL

From: "Sergio Emanuel Galembeck" <[email-masked]>
Date: Fri, 12 Mar 1999 22:00:33 -0300

Dear netters,

    In NBO 3..0 I  generate a particular Lewis 
structure of an conjugated molecule, using 
$CHOOSE command, but I am not able to 
calculate the energy of deletion of some 
excited orbitals of this structure with $DEL.
Is it possible?

    Thank you in advance,

                Sergio

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Sergio Emanuel Galembeck
Assistant Professor in Physical Chemistry
Laboratorio de Modelagem Molecular
Departamento de Quimica
Faculdade de Filosofia, Ciencias e Letras de Ribeirao Preto
Universidade de Sao Paulo

fax: +55-16-633-81-51
e-mail: [email-masked]

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