4 papers
A Length-Gauge Origin-Invariant Approach to Vibrational Circular Dichroism Spectra without Gauge-Including Atomic Orbitals
Brendan M. Shumberger, James R. Cheeseman, Marco Caricato +1
We have extended the origin-invariant length gauge (LG(OI)) approach -- originally developed by Caricato and co-workers for optical rotation (OR) and electronic circular dichroism…
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…
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…
Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles
Brendan M. Shumberger, T. Daniel Crawford
We present the first single-reference calculations of the atomic axial tensors (AATs) using wave-function-based methods including dynamic electron correlation effects using second-…