Computational Chemistry on Agate

Molecular orbital structure of HOMO and LUMO of Cobalt-Aluminum pincer-type complex (PT_Al_Co)

On March 27, 2022, MSI put its newest supercomputer, Agate, into full production and made it available to all MSI users. Agate is a heterogeneous high-performance Linux cluster with AMD processors, NVIDIA GPUs, and a high-speed communication network. All nodes have local solid-state scratch storage and AMD 7763 processors with 64-128 cores per node.

Before Agate was fully available, some of MSI’s biggest users were able to access the machine early to test its capabilities. One of these groups was that of MSI PI Don Truhlar (Regents Professor, Chemistry).

The Truhlar group works on multiple and diverse projects in the field of theoretical and computational chemistry. Projects they are working on in 2022 include: quantitative simulation of electronic excitation, electronically nonadiabatic processes, photochemical reactions, and photocatalysis; aerospace applications; density functional theory; porous materials and catalysis; reaction kinetics in combustion and atmospheric chemistry; semiempirical molecular orbital theory; and battery development.

So far, the group has used Agate successfully. The extra capacity and turnaround has allowed them to perform calculations they could not have done on the older systems. For example, they have performed the electronic structure calculation in Gaussian studying the molecular orbital contribution and interaction of a Cobalt-Aluminum Pincer-Type Complexes, which is a collaboration work with experimentalists from the group of Professor and MSI PI Connie Lu (Chemistry). The figure shows an example of the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) of one of 13 complexes in this project.

The Truhlar group has many projects that could be done on Agate in the future, including density functional development and its application on material properties and energies calculation.

MSI users are welcome to begin using Agate to advance their research.

Figure description: Molecular orbital structure of HOMO and LUMO of Cobalt-Aluminum pincer-type complex (PT_Al_Co)

posted on June 8, 2022

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