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C++ Programming Tutorial in Chemistry

This tutorial is intended to touch on many, but certainly not all, of the fundamentals of C++ programming with an emphasis on quantum chemistry. Although I hope this section will get you started, it is not a substitute for a more complete reference manual. For more C++ language details, you may find the standard text by Josuttis (buy it useful or, for VT users, get it on-line from the campus library) or a decent on-line tutorial such as this one or this one.

If you are new to programming, one way to approach this tutorial is to read through the subsections of “The Fundamentals” first, then proceed with Project #1, using the earlier material as a reference. If you are already experienced with programming, you may be able to start immediately with Project #1. If you already have experience with electronic structure theory programs, then you may be ready for the Hartree-Fock programming project or even more advanced topics.

The Fundamentals (Updated: 29 August 2014)

Quantum Chemistry Programming Projects

Some Future Projects

  • SCF Analytic Energy Gradients
  • MP2 Analytic Energy Gradients
  • Integral-direct SCF
  • Response properties: Hartree-Fock dipole-polarizabilities
  • Response properties: CCSD dipole-polarizabilities
  • Local MP2
crawdad/programming.txt · Last modified: 2015/05/20 15:09 by crawdad