Course/Event Essentials
Event/Course Start
Event/Course End
Event/Course Format
Online
Live (synchronous)
Primary Event/Course URL
Training Content and Scope
Scientific Domain
Technical Domain
Level of Instruction
Beginner
Intermediate
Sector of the Target Audience
Research and Academia
HPC Profile of Target Audience
Application Users
Application Developers
Language of Instruction
Other Information
Supporting Project(s)
EuroCC2/CASTIEL2
Event/Course Description
SHORT COURSE
Scientific Topics
- Quantum chemistry codes - Output files and presentation of data
- Methods: Hartree-Fock and Density Functional Theory
- Single-point energies (self-consistent field), Basis-sets
- Ionic forces and geometry optimization (minimization routines)
- Transition state search
- Hessian and vibrational properties