Visualizing Complex-Valued Molecular Orbitals

Abstract

We report an implementation of a program for visualizing complex-valued molecular orbitals. The orbital phase information is encoded on each of the vertices of triangle meshes using the standard color wheel. Using this program, we visualized the molecular orbitals for systems with spin-orbit couplings, external magnetic fields, and complex absorbing potentials. Our work has not only created visually attractive pictures, but also clearly demonstrated that the phases of the complex-valued molecular orbitals carry rich chemical and physical information of the system, which has often been unnoticed or overlooked.

References in corpus (3)

• BAGEL: Brilliantly Advanced General Electronic-structure Library
• Nuclear energy gradients for internally contracted complete active space second-order perturbation theory: Multistate extensions
• Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory

Cited by in corpus (1)

• Feshbach projection XMCQDPT2 model for metastable electronic states