Hello Developers and Users,
Can I calculate circular dichroism (CD) spectrum using Q-Chem? I do not find a tutorial on the Q-Chem website.
Thank you.
Which CD do you want to calculate—electronic or vibrational? What method do you want to use? You can find the currently available options in the Q-Chem Manual at 7.10.20 Analytic Gradients and Properties for CCSD and EOM-XX-CCSD⣠7.10 Coupled-Cluster Excited-State and Open-Shell Methods ⣠Chapter 7 Open-Shell and Excited-State Methods ⣠Q-Chem 6.2 Userâs Manual and 10.11 Vibrational Circular Dichroism (VCD)‣ Chapter 10 Molecular Properties and Analysis ‣ Q-Chem 6.2 User’s Manual, respectively. Refer to Examples 7.111 and 10.53 for sample inputs.