Skip to content

Home

Jump to bottom
Kirk Pearce edited this page Jan 6, 2017 · 6 revisions

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" list 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 Hartee-Fock programming project or even more advanced topics.

The Fundamentals (Updated: 29 August 2014)

Quantum Chemistry Programming Projects

  • Project #1: Molecular Geometry/rotational constant analysis
  • Project #2: Harmonic Vibrational analysis
  • Project #3: The Hartree-Fock self-consistent field (SCF) procedure.
  • Project #4: The second-order Moller-Plesset perturbation (MP2) energy.
  • Project #5: The coupled cluster singles and doubles (CCSD) energy.
  • Project #6: A perturbative triples correction to CCSD [CCSD(T)].
  • Project #7: Connecting your code to PSI4.
  • Project #8: DIIS extrapolation for the SCF procedure.
  • Project #9: Using symmetry in the SCF procedure.
  • Project #10: DIIS extrapolation for solving the CC amplitude equations.
  • Project #11: An "out of core" SCF procedure.
  • Project #12: Excited Electronic States: CIS and TDHF/RPA
  • Project #13: the Davidson-Liu Algorithm: CIS
  • Project #14: Excited Electronic States: EOM-CCSD (In Preparation)
Clone this wiki locally