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.
How to calculate excited state nuclear shielding tensor?
-
- Posts: 270
- Joined: 27 Aug 2013, 16:42
- First name(s): Kenneth
- Last name(s): Ruud
- Affiliation: UiT The Arctic University of Norway
- Country: Norway
Re: How to calculate excited state nuclear shielding tensor?
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
Kenneth
Who is online
Users browsing this forum: No registered users and 2 guests