DolphinQCT: The Light-Weighted, Python Based Quasi-Classical Trajectory Setup Tool for ORCA
Year: 2026
Type: preprint
Abstract: ORCA provides an ab initio molecular dynamics (AIMD) module, but quasiclassical 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.Application examples to four post-transition-state bifurcation reactions are presented, including three classical organic reactions and one organometallic reaction.
Source: ChemRxiv
Authors: Yusheng Shi, Tianbo Tse
Institution: Renmin University of China
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7221710593