Article ID Journal Published Year Pages File Type
5387917 Chemical Physics Letters 2008 4 Pages PDF
Abstract
A spin contamination error in optimized geometry of an active site of oxyHc is examined by AP-opt method.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method
Authors
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