From smori-!at!-utsc.s.u-tokyo.ac.jp Mon Feb 19 06:48:11 1996 Received: from utsc.s.u-tokyo.ac.jp for smori _-at-_)utsc.s.u-tokyo.ac.jp by www.ccl.net (8.7.1/950822.1) id GAA11630; Mon, 19 Feb 1996 06:06:09 -0500 (EST) Received: by utsc.s.u-tokyo.ac.jp (5.67+1.6W/TISN-1.3/R2) id AA25322; Mon, 19 Feb 96 20:05:10 JST Date: Mon, 19 Feb 96 20:05:10 JST From: Seiji Mori Message-Id: <9602191105.AA25322&$at$&utsc.s.u-tokyo.ac.jp> To: chemistry $#at#$ www.ccl.net Subject: Reliablity of B3LYP functional in heavy metals Dear netters. 1. Do you know that the reliabilities of B3LYP functional in heavy atoms such as Au, Hg, Pb , especially Hg, and these complexes (IP, structure, thermodynamics, and so on)? Would you please show references? 2. In the present, I will select Stevens' ECP in heavy atoms. Stevens, W. J. et al. Can. J. Chem, 1992, 70, 612. Dolg's ECP(Theoretica Chim Acta, 1990, 77, 123) is more useful than Stevens', because that is more popular and larger basis set than Stevens'. It's pity that, I think, in Gaussian 9X, we cannot use Dolg's ECP . That is because I think , in the pseudopotential of Hg, the projection of angular symmetry l=4 (g) is not treated in G9X. Really true? If not, please send me the input example using Dolg's ECP. Thanks in advance Seiji Mori ############################################################## Seiji Mori Graduate student in Nakamura Laboratory (Lab. of Physical Organic Chemistry) Department of Chemistry The University of Tokyo Hongo 7-3-1, Bunkyou-ku, Tokyo 113, JAPAN. email:smori*- at -*utsc.s.u-tokyo.ac.jp ##############################################################