How to calculate excited state nuclear shielding tensor?

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woozino
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How to calculate excited state nuclear shielding tensor?

Post by woozino » 19 Aug 2020, 03:57

Hello everyone,

I am a new to Dalton.
I've seen some manuscript which calculate excited state nuclear shielding tensor (actually NICS value) using Dalton package.

I want to calculate nuclear shielding tensor of S1 excited state from CASSCF(2,2) wavefunction.
Anyone can help me?

Thanks in advance.

kennethruud
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Re: How to calculate excited state nuclear shielding tensor?

Post by kennethruud » 19 Aug 2020, 05:40

Section 4.2.1 in the Dalton manual describes how to do a MCSCF calculation of shielding tensors. By modifying the **WAVE FUNCTION part of the this input example (and the CAS SPACE of course) in order to get the relevant excited state (see Sec. 5.6), you will get the excited-state shielding tensor from the calculation.


Kenneth

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