QC2 – Advanced Quantum Chemistry Methods#
The QC2 course consists of two parts:
Programming: Writing a Hartree–Fock program in Fortran
Applications: Running typical calculations with ORCA and Turbomole
This guide is designed to help you through these two parts without requiring prior knowledge of Linux, Fortran, or quantum chemistry programs. Start by reading the setup instructions and familiarize yourself with the Linux environment, before tackling the programming part and the applications.
Programming
- Introduction to Fortran
- General Principles
- Compiling and Running a Program
- The Fortran package manager
- Introducing Variables
- Performing Simple Computing Tasks
- Accuracy of Numbers
- Logical Constructs
- Repeating Tasks
- Fields and Arrays of Data
- Functions and Subroutines
- Multidimensional Arrays
- Character Constants and Variables
- Interacting with Files
- Application
- Derived Types
- SCF program
Applications