posted on 2024-11-26, 13:06authored byZhen Tao, Titouan Duston, Zheng Pei, Yihan Shao, Jonathan Rawlinson, Robert Littlejohn, Joseph Subotnik
Detailed expressions of the two forms of the Gamma operator; Computational details for calculations of vibrational transition current densities (VTCD) and vibrational circular dichroism (VCD) rotational strengths; Data for the length and velocity forms of the electronic electric transition dipole moments; VCD and VTCD results with core polarization basis functions