Kavli Affiliate: Thomas Crawford| First 5 Authors: Brendan M. Shumberger, Brendan M. Shumberger, , , | Summary:In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using configuration interaction methods including double (CID) […]
Continue.. Analytic Computation of Vibrational Circular Dichroism Spectra Using Configuration Interaction Methods