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PreprintCC BYChemRxiv

ChiroptMap: Orbital-Cube-Free Transition-Moment Density Maps from Gaussian and ORCA

  • Yuuya Nagata1
  • Takashi Hirose2
  1. 1Research Center for Macromolecules and Biomaterials, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki, Japan, 305-0047
  2. 2Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba, Japan, 277-8581
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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.

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Cite

BibTeXRIS
BibTeX
@misc{nagata2026chiroptmap,
  title = {{ChiroptMap: Orbital-Cube-Free Transition-Moment Density Maps from Gaussian and ORCA}},
  author = {Yuuya Nagata and Takashi Hirose},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008398/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008398/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - ChiroptMap: Orbital-Cube-Free Transition-Moment Density Maps from Gaussian and ORCA
AU  - Yuuya Nagata
AU  - Takashi Hirose
PY  - 2026
DA  - 2026/09/07
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008398/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008398/v1
AB  - 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.
ER  -