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Calculation of Multiplicity with Turbomole
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Topic: Calculation of Multiplicity with Turbomole (Read 5567 times)
Lara
Newbie
Posts: 7
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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
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Arnim
Developers
Sr. Member
Posts: 253
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Re: Calculation of Multiplicity with Turbomole
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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
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TURBOMOLE Users Forum
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Calculation of Multiplicity with Turbomole