  The article summarizes the study performed in the context of the Deloitte
Quantum Climate Challenge in 2023. We present a hybrid quantum-classical method
for calculating Potential Energy Surface scans, which are essential for
designing Metal-Organic Frameworks for Direct Air Capture applications. The
primary objective of this challenge was to highlight the potential advantages
of employing quantum computing. To evaluate the performance of the model, we
conducted total energy calculations using various computing frameworks and
methods. The results demonstrate, at a small scale, the potential advantage of
quantum computing-based models. We aimed to define relevant classical computing
model references for method benchmarking. The most important benefits of using
the PISQ approach for hybrid quantum-classical computational model development
and assessment are demonstrated.

Quantum Physics;Materials Science;Computational Engineering, Finance, and Science;Emerging Technologies