Can Q-chem calculate vibrational circular dichroism?
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Yes, it can! As of Q-Chem 6.1, VCD for closed-shell systems is available in Q-Chem. (You can read the full list of 6.1 changes in the changelog here: Release Log for Q-Chem 6.1 | Q-Chem)
To get started with VCD, you can read this section of the manual, which includes a sample job and keyword information: 10.11.1 Introduction‣ 10.11 Vibrational Circular Dichroism (VCD) ‣ Chapter 10 Molecular Properties and Analysis ‣ Q-Chem 6.1 User’s Manual
Please let us know if you have any other questions!
Thank you for your reply, I would also like to know if Q-chem 6.02 can calculate vibrational circular dichroism (VCD) ?
This was implemented for the first time in v. 6.1