Can qchem calculate the vibrational circular dichroism (VCD)?

Dear all,

I hope this email finds you well. I am writing to inquire about the capabilities of the qchem software in calculating vibrational circular dichroism (VCD).

I am currently working on a research project that involves the study of VCD, and the system involve La and An elements. I am interested in using qchem for this purpose. However, I am unsure if the software has the necessary features and algorithms to compute VCD.

Could you kindly provide me with information regarding whether qchem is capable of calculating VCD? If so, I would greatly appreciate any guidance or resources you may have to help me get started with the calculations. Additionally, if there are any specific modules or settings that I should be aware of when using qchem for VCD calculations, I would be grateful for any pointers you could provide.

I understand that you may be busy, but any assistance you can offer in this matter would be invaluable to my research. Thank you for your attention to this inquiry, and I eagerly await your response.




Thank you for your interest! We’re pleased to say that VCD for closed-shell systems is now available in the latest Q-Chem release, Q-Chem 6.1 (see the full release log here: Release Log for Q-Chem 6.1 | Q-Chem).

You may also find the VCD section of the manual helpful, particularly the keyword information and the sample job at the end: 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!

Best regards,