Author Topic: Alternate SCF algorithms?  (Read 72 times)

jad1507

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Alternate SCF algorithms?
« on: May 07, 2021, 12:05:20 PM »
Hello Turbomole Hive Mind,

I am having problems converging Aufbau (within the beta manifold) electronic configurations for some high spin complexes I am looking at. Manually changing the electronic structure to be Aufbau and then reoptimising merely results in a non-Aufbau system again. I know that on other quantum chemical packages there are other SCF algorithms that can be used that might resolve this issue I'm having: so I am wondering if Turbomole has anything similar? I've consulted the manual but not had much luck.

Thanks in advance,
jad1507