Specifying specific isotopes with LANL2DZ or other ECP basissets
- From: eric breynaert
<eric.breynaert!at!agr.kuleuven.ac.be>
- Subject: Specifying specific isotopes with LANL2DZ or other ECP
basissets
- Date: Tue, 10 Aug 2004 19:45:41 +0200
Hello all,
I'm doing some dft calculations on 99Tc compounds in Gaussian 03
using
UB3LYP/LANL2DZ.
I was wondering how one deals with different isotopes when using an ECP
basisset. Browsing through the gaussian logfile i found that g03 uses
atomic weigths 12.0000000, 15.9949146 and 1.0078250 for C,O and H
respectively. while it uses .0000000 for Tc. Is it possible to specify
the
atomic weight for the Tc isotope i'm trying to model, and would this
have
an effect on the calculations ?
Thanks,
Eric
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