92.4k views
1 vote
I have been searching for a while, and only managed to find an article by M. Saitow,[1] where CAM-B3LYP orbitals are used. I was wondering if this has been done elsewhere. It was recommended to me by a colleague, and it is an easy enough thing in practice, but I wanted to find some stronger motivation in order to be able to trust the results.

User Shadowbob
by
7.9k points

1 Answer

3 votes

Final answer:

The student is seeking validation for the use of CAM-B3LYP orbitals in computational chemistry, a hybrid functional of DFT aimed to improve electron delocalization and charge-transfer interactions.

Step-by-step explanation:

The question refers to the use of CAM-B3LYP orbitals in computational chemistry, specifically in the context of density functional theory (DFT). CAM-B3LYP is a hybrid exchange-correlation functional in DFT that is designed to improve the description of electron delocalization and long-range charge-transfer interactions. It is part of a computational approach to predict and understand the electronic structure of molecules.

Finding more examples of CAM-B3LYP usage or seeking a more solid motivational basis is a matter of exploring scientific literature or computational chemistry databases. The student might refer to peer-reviewed journals or databases like the Cambridge Structural Database for additional studies using CAM-B3LYP. Consistency in results and peer validation can lead to increased trust in the outcomes of such computational predictions.

The Libre Texts article specifically mentioned, "6.5: Comparison of Linear Combination of Atomic Orbitals and Valence Bond Methods," presumably addresses foundational concepts in quantum chemistry and how different methods are leveraged to understand molecular properties. This background can serve as a theoretical motivation to trust and comprehend the results obtained from CAM-B3LYP and other computational methods.

User Jim Puls
by
7.4k points