2017 CHPC National Conference

Can we reach the heaven of chemical accuracy by climbing Jacob’s Ladder? A DFT validation study for Non-heme Iron complexes

5 Dec 2017, 14:00

20m

Martells (Velmoré Hotel Estate)

Talk Computational Chemistry Chemistry

Speaker

Dr Adedapo Adeyinka (Chemical Resource Beneficiation Focus Area, Northwest University Potchefstroom Campus)

HPC content

Gaussian 09 Code was used to optimize complexes. 20GB of RAM, 1 node of 24 processors and an average walltime of 50:00 was used for each optimization.