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| Link | Post Time | Author | Message Excerpt |
|---|---|---|---|
| 294 | 21 Aug 2006, 09:08 AM CEST | marcelswart | Does the SCF converge normally, or is it problematic ?
If it is problematic, please try the following settings: SCF diis ok=0.01 mix 0.1 iterations 99 END or try with the STEEP option of Occupations (see manual), which has been added in 2006.01 version of ADF. |
| 297 | 21 Aug 2006, 06:08 PM CEST | corminb6 | The SCF convergence is not problematic but it converges to the wrong electronic state to avoid a small HOMO-LUMO energy gap:
HOMO : 1 B2.g -0.12130292264307E+00 LUMO : 1 B3.g -0.15968716438201E+00 rather than B1.g 1 2.00 -0.35816616501444E+00 -9.7462 B3.u 2 2.00 -0.33838150474689E+00 -9.2078 B1.u 1 2.00 -0.33717211902414E+00 -9.1749 B2.u 2 2.00 -0.30772553489344E+00 -8.3736 B3.g (HOMO) 0.00 -0.15968716438201E+00 -4.3453 B2.g (LUMO) 2.00 -0.12130292264307E+00 -3.3008 A1.g 4 0.00 0.27040549778187E-01 0.7358 The triplet state converges properly but none of the SCF options works for the singlet. Unfortunately, I do not have access to the 2006 version of ADF and cannot try the STEEP option of occupations. |
| 298 | 21 Aug 2006, 06:08 PM CEST | marcelswart | Then you could try with the level-shift option.
See lshift option in the SCF block. |
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Received on 2006-08-22 07:00:00This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:03 CET