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PreprintCC BY-NC-NDChemRxiv

DolphinQCT: The Light-Weighted, Python Based Quasi-Classical Trajectory Setup Tool for ORCA

  • Yusheng Shi1,2
  • Tianbo Tse3
  1. 1School of Chemistry and Life Resources
  2. 2Renmin University of China
  3. 3Beijing Sidereus Intelligent Computing Technology Co.,Ltd
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Abstract

ORCA provides an ab initio molecular dynamics (AIMD) module, but quasi-classical trajectory (QCT) simulations require external preparation of initial coordinates and velocities. We present DolphinQCT, a lightweight, open-source Python tool that samples initial conditions from ORCA frequency calculations and exports them as molecular dynamics restart files. The workflow combines Boltzmann sampling of vibrational energy levels, random-phase normal-mode sampling, and screening based on deviations between electronic and harmonic potential energies. Applications to two post-transition-state bifurcation reactions—deuterated methoxy radical isomerization with density functional theory and nitrene insertion with g-xTB—yield product ratios of 64:68 and 7.9:1, respectively, consistent with the previously reported ratios of 1:1 and 8.3:1.

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Cite

BibTeXRIS
BibTeX
@misc{shi2026dolphinqct,
  title = {{DolphinQCT: The Light-Weighted, Python Based Quasi-Classical Trajectory Setup Tool for ORCA}},
  author = {Yusheng Shi and Tianbo Tse},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010322/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010322/v1},
  note = {CC BY-NC-ND},
}
RIS
TY  - UNPB
TI  - DolphinQCT: The Light-Weighted, Python Based Quasi-Classical Trajectory Setup Tool for ORCA
AU  - Yusheng Shi
AU  - Tianbo Tse
PY  - 2026
DA  - 2026/10/12
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010322/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010322/v1
AB  - ORCA provides an ab initio molecular dynamics (AIMD) module, but quasi-classical trajectory (QCT) simulations require external preparation of initial coordinates and velocities. We present DolphinQCT, a lightweight, open-source Python tool that samples initial conditions from ORCA frequency calculations and exports them as molecular dynamics restart files. The workflow combines Boltzmann sampling of vibrational energy levels, random-phase normal-mode sampling, and screening based on deviations between electronic and harmonic potential energies. Applications to two post-transition-state bifurcation reactions—deuterated methoxy radical isomerization with density functional theory and nitrene insertion with g-xTB—yield product ratios of 64:68 and 7.9:1, respectively, consistent with the previously reported ratios of 1:1 and 8.3:1.
ER  -