Year: 2026
Type: preprint
Abstract: Earlier cube-based workflows generated electric-and magnetic-dipole transition-moment maps from molecular-orbital cubes exported with Gaussian cubegen from formatted-checkpoint data. ChiroptMap instead evaluates canonical orbitals and analytical derivatives blockwise from Gaussian WFX or an ORCA output/JSON/WFX bridge, eliminating intermediate orbital cubes while retaining final visualization cubes and S1–S6 CPL CSV values. Across ten Gaussian S1 TDA/TD-DFT cases, the median MDTM norm discrepancy decreased from 1.214% to 0.0541%, whereas EDTM recovery was unchanged; five S1/TDA cross-engine benchmarks gave mean field differences of 1.061% (electric) and 1.774% (magnetic), and the retained footprint decreased by 99.17%. Independent coefficient-print and spatial-grid tests support IOp(9/40=4) for the tested state while requiring both sources of numerical convergence to be assessed.
Source: ChemRxiv
Authors: Yuuya Nagata, Takashi Hirose
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7211905978