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| Link | Post Time | Author | Message Excerpt |
|---|---|---|---|
| 289 | 17 Aug 2006, 05:08 PM CEST | corminb6 | Dear ADF experts,
I am having SCF convergence problems for D2h Cyclobutadiene. The SCF procedure systematically converges to the wrong electronic state where the frontier molecular orbitals are incorrectly filled (flip-floped, see below). The problem is not solved when using the occupation key. Any suggestions ? A1.g 1 2.00 -0.81623217529904E+00 -22.2108 B2.u 1 2.00 -0.59730840179994E+00 -16.2536 B3.u 1 2.00 -0.57322187315268E+00 -15.5982 A1.g 2 2.00 -0.49113456574990E+00 -13.3645 A1.g 3 2.00 -0.44690080885851E+00 -12.1608 B1.g 1 2.00 -0.35816549161258E+00 -9.7462 B3.u 2 2.00 -0.33838127205613E+00 -9.2078 B1.u 1 2.00 -0.33717109729448E+00 -9.1749 B2.u 2 2.00 -0.30772597040764E+00 -8.3737 B3.g 1 0.00 -0.15968741830555E+00 -4.3453 B2.g 1 2.00 -0.12130294696029E+00 -3.3008 thanks a lot, Clemence |
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Received on 2006-08-18 07:00:01This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:03 CET