Tutorials

Step-by-step guides on quantum chemistry, GPU programming, and scientific software development.

Intermediate

Python for Quantum Chemistry: NumPy and SciPy Fundamentals

Learn how to use Python's scientific computing libraries for quantum chemistry calculations and data analysis

PythonNumPySciPycomputational-chemistry

Beginner

Getting Started with GAMESS

A beginner's guide to running quantum chemistry calculations with GAMESS

GAMESSquantum chemistrytutorial

Advanced

Generating GAMESS FMO Inputs with autofragment

A hands-on tutorial for partitioning molecular systems and generating GAMESS FMO input files using the autofragment Python library.

autofragmentGAMESSFMOquantum chemistrytutorialPython

Advanced

libaccint Tutorial: Building Hartree-Fock Programs in C++ and Python

An end-to-end guide to molecular integral computation with libaccint: from molecule definition through a complete RHF SCF calculation, with side-by-side C++ and Python examples.

libaccintquantum-chemistryhartree-focktutorialmolecular-integrals

Intermediate

DTL Tutorial: distributed_vector in C++, C, Fortran, and Python

A hands-on guide to creating and reducing a distributed_vector using DTL's four language bindings.

dtldistributed-computingcppcfortranpythonmpitutorial