2025/01/11 by Shumberger, Brendan M., Pearce, Kirk C., Crawford, T. Daniel · 1 citation
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences
paper · doi:10.48550/arxiv.2501.06632
We present the first analytic-derivative-based formulation of vibrational circular dichroism (VCD) atomic axial tensors for second-order Moller-Plesset (MP2) perturbation theory. We compare our implementation to our recently reported finite-difference approach and find close agreement, thus validating the new formulation. The new approach is dramatically less computationally expensive than the numerical-derivative method with an overall computational scaling of O(N6). In addition, we report the first fully analytic VCD spectrum for (S)-methyloxirane at the MP2 level of theory.