Diabat 2.0: A Comprehensive Diabatization Toolkit for Multichromophoric Systems
Abstract
The construction of physically meaningful quasi-diabatic states and the evaluation of their electronic couplings are essential for describing nonadiabatic processes in molecular aggregates and other multichromophoric systems. Existing software implementations, however, are often restricted to dimers, two-state models, or particular types of quasi-diabatic states. Here, we present Diabat 2.0, a comprehensive toolkit for multistate diabatization in multichromophoric systems. It constructs the adiabatic-to-diabatic (ATD) transformation based on the adiabatic-state wave functions and energies obtained from external quantum chemistry calculations, yielding quasi-diabatic states and their electronic couplings in a nearly black-box manner. Diabat 2.0 implements several advanced ATD methods, including a general approach that can reliably construct quasi-diabatic states with diverse charge and excitation distributions without prescribing state types. This enables Diabat 2.0 to support diabatization in a broad range of scenarios that involve not only conventional charge-transfer, locally excited, and correlated triplet pair states, but also a variety of exotic states, such as mixed radical-triplet states, trion states, radical-coupled triplet-pair states, and charge-localized dicationic states. These capabilities are demonstrated in applications to several multichromophoric systems that pose substantial challenges to existing software.
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BibTeX
@misc{wang2026diabat,
title = {{Diabat 2.0: A Comprehensive Diabatization Toolkit for Multichromophoric Systems}},
author = {Yu-Chen Wang and Yicheng Qin and Yi Zhao and WanZhen Liang},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15009772/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009772/v1},
note = {CC BY-NC-ND},
}
RIS
TY - UNPB
TI - Diabat 2.0: A Comprehensive Diabatization Toolkit for Multichromophoric Systems
AU - Yu-Chen Wang
AU - Yicheng Qin
AU - Yi Zhao
AU - WanZhen Liang
PY - 2026
DA - 2026/10/02
PB - ChemRxiv
DO - 10.26434/chemrxiv.15009772/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009772/v1
AB - The construction of physically meaningful quasi-diabatic states and the evaluation of their electronic couplings are essential for describing nonadiabatic processes in molecular aggregates and other multichromophoric systems. Existing software implementations, however, are often restricted to dimers, two-state models, or particular types of quasi-diabatic states. Here, we present Diabat 2.0, a comprehensive toolkit for multistate diabatization in multichromophoric systems. It constructs the adiabatic-to-diabatic (ATD) transformation based on the adiabatic-state wave functions and energies obtained from external quantum chemistry calculations, yielding quasi-diabatic states and their electronic couplings in a nearly black-box manner. Diabat 2.0 implements several advanced ATD methods, including a general approach that can reliably construct quasi-diabatic states with diverse charge and excitation distributions without prescribing state types. This enables Diabat 2.0 to support diabatization in a broad range of scenarios that involve not only conventional charge-transfer, locally excited, and correlated triplet pair states, but also a variety of exotic states, such as mixed radical-triplet states, trion states, radical-coupled triplet-pair states, and charge-localized dicationic states. These capabilities are demonstrated in applications to several multichromophoric systems that pose substantial challenges to existing software.
ER -