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physics.chem-ph2025
Analytic Computation of Vibrational Circular Dichroism Spectra Using Configuration Interaction Methods
Brendan M. Shumberger, T. Daniel Crawford
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 vib…
physics.chem-ph2025
Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory
Brendan M. Shumberger, Kirk C. Pearce, T. Daniel Crawford
We present the first analytic-derivative-based formulation of vibrational circular dichroism (VCD) atomic axial tensors for second-order Moller-Plesset (MP2) perturbation theory. W…