VCD and ECD examples for Dalton 2018?

Find answers or ask questions regarding Dalton calculations.
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dphurst
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Joined: 28 May 2019, 19:47
First name(s): Dow
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VCD and ECD examples for Dalton 2018?

Post by dphurst » 28 May 2019, 21:35

Does anyone have an example of using Dalton to get VCD and/or ECD data for publication similar to how people use Gaussian? Just an input file for a biologically relevant molecule would be wonderful to have to start out with. I appreciate the help!
Dow Hurst

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magnus
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First name(s): Jógvan Magnus
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Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
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Re: VCD and ECD examples for Dalton 2018?

Post by magnus » 28 May 2019, 21:41

The manual has a VCD and ECD section, 10.2 and 10.3, respectively. In addition you can take a look at the test cases. Most likely there will be examples there that you can use as a starting point.

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