Subject: Hyperchem/MNDO

From: [email-masked] (orcaro)
Date: Wed, 15 May 1996 12:35:41 +0930 (GMT+0930)

Hello all,

I'm trying to do single point calculations on H2SO (Hopfinger
& Pearlstein, J. Comp. Chem., v5, 486-499 (1984)) using the MNDO
semi-empirical method on Hyperchem. However, I get an error
message stating that the Slater exponent of the s orbital is less
than or equal to zero and to check the parameter file mndo_1.abp.
In the parameter file, the value 1.331967 (clearly not less or
equal to zero :-) appears. Does anyone know what is going on?

Thanks.

*               Anthony O'Dea                *
*       [email-masked]       *
* South Australian Surface Technology Centre *
*        Ian Wark Research Institute         *
*       University of South Australia        *