NCSI: Electronic Structure Determination of Copper Nitrites

Status	Completed
Mentor Name	S. Chantal E. Stieber
Mentor's XSEDE Affiliation	Research Allocation, Campus Champion and Education Allocation
Mentor Has Been in XSEDE Community	3-4 years
Project Title	Electronic Structure Determination of Copper Nitrites
Summary	Copper centers in enzymes facilitate the reduction of nitrite to nitric oxide as part of denitrification. The mechanism of this process is not well understood, so there is interest in studying smaller model systems that allow for possible mechanisms to be more easily evaluated. This initial study will evaluate isolated copper nitrite complexes and determine the electronic structures.
Job Description	The student will use the ORCA program and density functional theory to conduct geometry optimizations of crystallographically characterized copper nitrite complexes. Results of the calculations will be analyzed with Avogadro and Chimera to determine the oxidation states, electronic structure, and d-orbital splitting diagrams of the complexes. Results of this work will have impact in understanding small molecule activation at biologically relevant copper centers.
Computational Resources	The comet cluster at SDSC will be used to conduct calculations, which already has ORCA installed.
Contribution to Community
Position Type	Learner
Training Plan	The student will learn to use XSEDE and the basics of ORCA using tutorials the PI has developed for coursework. The PI will additionally meet with the student on a weekly basis to address any issues and foster learning. The student will first learn how to make input files for ORCA and for submitting jobs, followed by learning how to read the ORCA output file. Then the student will use Avogadro and Chimera to visualize orbitals and determine the electronic structure.
Student Prerequisites/Conditions/Qualifications
Duration	Semester
Start Date	01/22/2019
End Date	05/10/2019