Courtney Cooper

4 Questions 4 Answers 0 Followers

Questions related from Courtney Cooper

What do I do when I get a "surface build error" in gaussian?

Hello! I am trying to generate HOMO-LUMO orbital diagrams for some of my compounds and I keep getting the same error for all three of my zinc inserted trimers.I can dm the files to you directly...

17 March 2023 8,517 0 View

TDDFT %Probability - why am I getting over 100%?

Hello! I have a few questions about a TDDFT calculation that I ran ( # td b3lyp/6-31g(d,p) scrf=(iefpcm,solvent=chloroform) guess=mix) and when I calculation the % probability of some of the...

01 February 2023 4,137 4 View

Tauc Plot - when to use direct vs indirect relationship?

Hello! I know the equations for the direct and indirect relationship. Still, I have a question about whether or not there are specific rules for when you use the direct or indirect relationship...

30 November 2022 6,641 2 View

Tauc Plot Clarification - solid state or liquid?

Hello! I have a question about when you can use a Tauc plot to help estimate the experimental band gap (Eg) - I know initially it was used for semiconductors. Can you still estimate it based on...

21 November 2022 3,984 2 View