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RICC2 - does exsist any "broken symmetry"-like keword in turbomole?
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Topic: RICC2 - does exsist any "broken symmetry"-like keword in turbomole? (Read 12104 times)
Matteo Guglielmi
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RICC2 - does exsist any "broken symmetry"-like keword in turbomole?
«
on:
November 12, 2007, 03:46:34 PM »
Hello world,
I would need to perform a ricc2 calculation based on an UHF wave function.
Does anybody know if there is any keword to force a broken symmetry (BS)
approach for the selected (siglet) excited states?
Best,
MG.
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christof.haettig
Global Moderator
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Re: RICC2 - does exsist any "broken symmetry"-like keword in turbomole?
«
Reply #1 on:
November 16, 2007, 06:00:37 PM »
CC2 is a correlated wavefunction based method. To the best of my knowledge there is
no theory for a BS approach with correlated wavefuntions. In difference to DFT, one tries
in coupled-cluster methods to build a correlated wavefunction with the correct spin-coupling.
Not that neither CC2 not MP2 are suited or intended to treat systems with several open shells
and multi-determinant ground states.
Christof Haettig
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RICC2 - does exsist any "broken symmetry"-like keword in turbomole?