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.<\/p>\n
Event Details:<\/p>\n
Speaker: Dr. Fahri Alkan (Bilkent Chemistry Department)<\/p>\n
Date: January 17, 2024
\nTime: 10:00 AM – 4:00 PM
\nLocation: SBZ-14<\/p>\n
Agenda:
\n\u2022 General introduction to density functional theory (DFT) and quantum
\nchemistry programs
\n\u2022 The capabilities of the ORCA program package
\n\u2022 General input structure in ORCA
\n\u2022 How to perform calculations in high-performance computing (HPC)
\nenvironment. The case for TRUBA and UHEM.
\n\u2022 Tutorial I: Electronic structure, absorption, and emission spectra
\n\u2022 Tutorial II: Post-analysis using Multiwfn<\/p>\n
Registration: January 1st \u2013 January 15th 2024 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 [\u2026] <\/p>\n
\nRegistration Contact Email Address: bilchem@fen.bilkent.edu.tr<\/a>
\n(Space is limited, so early registration is recommended)<\/p>\n","protected":false},"excerpt":{"rendered":"