Modern Approaches to Crystal Field Theory: A Comparison of Coupled Cluster and DFT Methods
Presenter(s)
Leighton Stouffer
Abstract
We have taken a modern computational approach to a foundational concept in inorganic chemistry: crystal field theory. By modeling severald0 systems andd10 systems using both DFT and couple cluster methods and an all-electron basis set, in different geometric environments ("crystal fields"), we have uncovered some surprising differences with the conventional theory. These highly accurate methods have given a more clean understanding of exact energies of orbitals and prediction of orbital splitting patterns arising from the various crystal fields.
College
College of Science & Engineering
Department
Chemistry
Campus
Winona
First Advisor/Mentor
Joseph West
Location
Kryzsko Great River Ballroom, Winona, Minnesota; United States
Start Date
4-23-2026 10:00 AM
End Date
4-23-2026 11:00 AM
Presentation Type
Poster Session
Format of Presentation or Performance
In-Person
Session
1b=10am-11am
Poster Number
74
Modern Approaches to Crystal Field Theory: A Comparison of Coupled Cluster and DFT Methods
Kryzsko Great River Ballroom, Winona, Minnesota; United States
We have taken a modern computational approach to a foundational concept in inorganic chemistry: crystal field theory. By modeling severald0 systems andd10 systems using both DFT and couple cluster methods and an all-electron basis set, in different geometric environments ("crystal fields"), we have uncovered some surprising differences with the conventional theory. These highly accurate methods have given a more clean understanding of exact energies of orbitals and prediction of orbital splitting patterns arising from the various crystal fields.
Comments
Stouffer, Leighton D