You are cordially invited to join us for the first meeting of the Bilkent Computational Chemistry Workshop Series on Wednesday, January 17th, 2024 (10:00 AM – 4:00 PM). This workshop is designed to offer an introductory understanding of electronic structure calculations on molecular systems and nanoclusters, with a special emphasis on exploring the capabilities of the ORCA program package and gaining insights into the practical aspects of conducting calculations in a high-performance computing environment.
Event Details:
Speaker: Dr. Fahri Alkan (Bilkent Chemistry Department)
Date: January 17, 2024
Time: 10:00 AM – 4:00 PM
Location: SBZ-14
Agenda:
• General introduction to density functional theory (DFT) and quantum
chemistry programs
• The capabilities of the ORCA program package
• General input structure in ORCA
• How to perform calculations in high-performance computing (HPC)
environment. The case for TRUBA and UHEM.
• Tutorial I: Electronic structure, absorption, and emission spectra
• Tutorial II: Post-analysis using Multiwfn
Registration: January 1st – January 15th 2024
Registration Contact Email Address: bilchem@fen.bilkent.edu.tr
(Space is limited, so early registration is recommended)