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VCD and ECD examples for Dalton 2018?

Posted: 28 May 2019, 21:35
by dphurst
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

Re: VCD and ECD examples for Dalton 2018?

Posted: 28 May 2019, 21:41
by magnus
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.