A way to estimate the scalar relativistic effects?

Posted by Mariusz Radon on August 07, 2008 at 17:03:33:

Dear Molcas developers and users:

Is is possible to use non-relativistic Hamiltionian in combinations with ANO-RCC basis set? (By default, Douglas-Kroll one is "switched on" when this basis set is used.)

I like to do so, because I need to estimate (qualitatively) the importance of scalar relativistic effects for ligand binding energy to a transition metal system. As far as I understand, the only way is to perform the same calculations twice: with and without the relativistic effects in the Hamiltonian, but keeping the other parameters (*basis set*, active space, dynamic correlation treatment, etc.) unchanged...

I will be thankful for you answers.

Best regards,
Mariusz Radon

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Re: A way to estimate the scalar relativistic effects? roland lindh 22:08:03 8/07/08 (0)

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if B is 1s22s22p1, what is Li?

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: Dear Molcas developers and users: : Is is possible to use non-relativistic Hamiltionian in combinations with ANO-RCC basis set? (By default, Douglas-Kroll one is "switched on" when this basis set is used.) : I like to do so, because I need to estimate (qualitatively) the importance of scalar relativistic effects for ligand binding energy to a transition metal system. As far as I understand, the only way is to perform the same calculations twice: with and without the relativistic effects in the Hamiltonian, but keeping the other parameters (*basis set*, active space, dynamic correlation treatment, etc.) unchanged... : I will be thankful for you answers. : Best regards, : Mariusz Radon

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