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| Link | Post Time | Author | Message Excerpt |
|---|---|---|---|
| 322 | 15 Sep 2006, 06:09 AM CEST | bluemolecule | Hi, all
Have you ever found the difference of frequencies obtained by analytical method and numerical method respectively in adf2006.01? For instance, the C-O stretch vibration in the LaCO(for experimental data see: Chem.Eur.J. 2006,12,3226) is computed to be 1799cm-1 in numerical method and to be 1852cm-1 in analytical method , using the same DFT-becke perdew and the same basis sets-ZORA/TZ2P. Some other parameters are also the same shown as follows: integration 7 unrestricted charge 0 3 occupations sigma 6//5 pi 6//4 end SCF ITERATIONS 300 Converge 1e-6 DIIS OK=0.01 cyc=10 END So the question is why there exits such a gap between the two computed values ? which value is more credible ? Thanks for your attention! appendix ------------------------------------------------------------------------------- freq in analytical computation Frequency Dipole Strength Absorption Intensity 290.315684; 133.391487; 9.706813 290.315684; 133.391510; 9.706815 327.539151; 49.789134; 4.087670 1852.262690; 2191.875354; 1017.645467 freq in numerical computation 265.769099; 134.681593; 8.972032 265.796060; 134.569268; 8.965458 326.922078; 40.814714; 3.344561 1799.944728; 2375.777284; 1071.872096 |
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Received on 2006-09-15 07:00:00This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:03 CET