Subject: H2 dissociation by UHF and DFT in G94?

From: <[email-masked]>
Date: Thu, 27 Mar 97 10:51:21 TAIST

Dear CCL members,
          I tried to get energies of h2 (H atoms are seperated by 2 and 10
          angstrom) by UHF/6-31g**, b3lyp/6-31g** and svwn/6-31g**,
          and all are set in singlet state, then I got energies as following,
          2 angstrom,
          UHf/6-31g**    -0.9167408
          b3lyp/6-31g**  -0.9959347
          svwn/6-31g**   -0.9167408

          10 angstrom,
          UHf/6-31g**    -0.7241629
          b3lyp/6-31g**  -0.8923662
          svwn/6-31g**   -0.4588643
         I am so surprising at these results, does it mean these three 
         methods can't describe the PES of h2 dissociation exactly? and
         we can't calculate TS involving H2 formation or dissociation? 
-- 
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  Chiu-Ling Lin                 | E-mail: [email-masked]
  Department of chemistry       |         
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