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Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF(1,n) and CASSCF(2n - 1,n)

Tian Qiu¹, Joseph E Subotnik¹

¹Department of Chemistry, Princeton University, Princeton, New Jersey 08540, USA.

The Journal of Chemical Physics

|December 19, 2025

Summary

This summary is machine-generated.

We developed a new algorithm for studying charge transfer in molecules. This method accurately models electron or hole movement across multiple molecular fragments, improving simulations of complex chemical processes.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Accurate modeling of charge transfer is crucial for understanding chemical reactions and designing new materials.
Existing methods often struggle with multi-fragment systems and complex charge transfer dynamics.

Purpose of the Study:

To develop a novel computational algorithm for simulating charge transfer processes involving multiple molecular fragments.
To enable efficient and accurate nonadiabatic dynamics simulations for complex systems.

Main Methods:

Design of a dynamically weighted state-averaged constrained complete active space self-consistent field (DW-SA-cCASSCF) algorithm.
Implementation of an eDSCn/hDSCn approach considering single excitations between n fragments.
Efficient solution of constrained optimization using a DIIS-SQP algorithm.
Application to a finite Su-Schrieffer-Heeger chain model.

Main Results:

The DW-SA-cCASSCF method successfully treats electrons or holes moving between multiple molecular fragments (n > 2).
The algorithm reproduces the expected exponential decay of diabatic couplings with distance in a Su-Schrieffer-Heeger chain.
The method maintains computational efficiency through the DIIS-SQP solver.

Conclusions:

The developed DW-SA-cCASSCF algorithm provides an efficient and accurate tool for studying multi-state charge transfer.
This approach significantly advances the capability for nonadiabatic dynamics simulations in complex chemical systems.