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Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source

Lea M Ibele¹, Arshad Memhood², Benjamin G Levine²

¹CNRS, Institut de Chimie Physique UMR8000, Université Paris-Saclay, 91405 Orsay, France.

Journal of Chemical Theory and Computation

|September 4, 2024

Summary

This summary is machine-generated.

We developed an interface linking PySpawn and OpenMolcas for advanced nonadiabatic dynamics simulations. This open-source tool enhances excited-state calculations and studies ultrafast molecular processes.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Molecular Dynamics

Background:

Nonadiabatic dynamics simulations are crucial for understanding excited-state processes in molecules.
Accurate electronic structure calculations are essential for reliable dynamics simulations.
Existing software packages often lack seamless integration for advanced simulations.

Purpose of the Study:

To introduce a novel interface between PySpawn and OpenMolcas.
To enable high-accuracy excited-state calculations within ab initio multiple spawning (AIMS) dynamics.
To facilitate the study of ultrafast molecular processes with advanced theoretical methods.

Main Methods:

Developed an interface connecting PySpawn (for AIMS dynamics) and OpenMolcas (for CASPT2 electronic structure).
Leveraged PySpawn's Python implementation and analysis tools.
Utilized OpenMolcas's cutting-edge CASPT2 calculations, including analytical gradients and various flavors.

Main Results:

The interface enables the combined use of AIMS dynamics and high-accuracy CASPT2 calculations.
Demonstrated the interface's utility by studying the ultrafast relaxation of fulvene from S1 to S0.
Observed that the choice of CASPT2 flavor significantly influences the dynamics, highlighting the need for careful selection.

Conclusions:

The new interface provides a unique, open-source, and free tool for nonadiabatic dynamics.
This integration advances the application of AIMS dynamics with sophisticated excited-state methods.
The study opens avenues for deeper investigations into the impact of CASPT2 formulations on molecular dynamics.