Author Topic: Calculation of Multiplicity with Turbomole  (Read 3612 times)

Lara

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Calculation of Multiplicity with Turbomole
« on: March 16, 2012, 03:19:46 pm »
Hello

it is possible to calculate the multiplicity of a system with turbomole?

thanks
greetings
Lara

Arnim

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Re: Calculation of Multiplicity with Turbomole
« Reply #1 on: March 17, 2012, 05:30:13 pm »
Hi Lara,

you could apply Fermi smearing. E.g. add this in your control file:
$fermi  tmstrt=300.00 tmend=150.00 tmfac=0.98 hlcrt=0.1 stop=0.001
If you start with a reasonable occupation, that should help you find the most stable one.

Cheers,

Arnim