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| Link | Post Time | Author | Message Excerpt |
|---|---|---|---|
| 323 | 15 Sep 2006, 09:09 AM CEST | aborel | Thanks for your help, it got me one step further. However, there is still one problem I am facing: the MO coefficients in the Occupations runs seem to be different from those of the Average-of-Configuration run for the low-symmetry equivalents to the high-symmetry degenerate subspecies. Is there a way to retain the exact same MO coefficients in the initial SCF run as in the fragment creation (provided that symmetry is OK, of course)? The RESTART keyword doesn't seem to do that in my tests. |
| 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 2006-09-16 07:00:03This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:03 CET