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| Link | Post Time | Author | Message Excerpt |
|---|---|---|---|
| 71 | 09 Mar 2006, 01:03 PM CET | bluemolecule | It's unavoidable to calculate the atomic reference energies for discussing the reactions between neutral atom and molecule like "Pd + CH4".
Atomic ground states, however, are usually degenerate, which cannot be accurately described by single-determinant density functional theory. A compromise method was proposed by Baerends et al in 1997, where the calculated datas from H to Cl(except He,Ne,Ar)and K to Cu, by using VWN,BP and PW91 respectively, were listed. (see . ,265,481).I've read this paper several times, yet have no idea of how to do the similar calculations by myself if I need to get the atomic reference energies heavier elements,such as 4d,5d or 4f transition metals. Could anyone who handles this skill do me a favor to help me ? Thanks in advance. |
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Received on 2006-03-10 07:00:01This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET