Short introduction of Q-Cham and BrianQC

Course/Event Essentials

Event/Course Start
Event/Course End
Event/Course Format
Online
Live (synchronous)

Venue Information

Country: Hungary
Venue Details: Click here

Training Content and Scope

Technical Domain
Level of Instruction
Intermediate
Sector of the Target Audience
Research and Academia
HPC Profile of Target Audience
Application Users
Language of Instruction

Other Information

Event/Course Description

Through simple examples, we will examine how a basic quantum chemical calculation is constructed, what "components" are necessary, and the complexity of each part. We will go through the construction of a ground state energy evaluation, geometry optimization, and in the cases of Hartree-Fock and Density Functional Theory - primarily from the perspective of a software system. The Q-Chem software is a quantum chemistry program package that is widely applicable in drug discovery, materials science, biochemistry, and other fields. We will review how to initiate it on the command line, its properties for a run, and the basic parameters. We will discuss what motivates the development of the BrianQC software package. We will overview the current relationship between the Q-Chem and BrianQC software. The elements of the BrianQC package, its modes of use as a module or as a software library with an open interface. An overview of the BrianQC API.