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Focus
Coupled-Cluster theory is quantum chemistry method that is well-regarded and produces accurate numbers. To further our understanding of these coupled-cluster methods, we begin work on a diagnostic that enables us to quantify how accurate the methods treat the molecular system.
Responsibilities
Initial work involved implementing the diagnostic code into the CFOUR quantum chemistry package and running tests to debug the code and ensure it was done correctly. Following implementing the code, we began constructing a test set of molecules to test the diagnostic on and further have used different properties to compare the results of the different CC-methods with the diagnostic.
01
Code Implementation
02
Diagnostic Testing
03
Diagnostic Application
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