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Programming Projects
Given the Cartesian coordinates of a molecule, this program computes geometric and rotational constants such as torsional angles, out-of-plane angles, molecular type, and moments of inertia.
Given the Cartesian coordinates and various force constants and derivatives for a molecule, this program computes the molecule's vibrational frequencies and spectroscopic intensities.
These programming projects are designed to introduce students to scientific Using libraries included in PSI3, this program computes the Hartree-Fock SCF energy of a molecule. Images courtesy of http://abstrusegoose.com/ under a Creative Commons license. |
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These programming projects are designed to introduce students to scientific
programming, reinforce basic concepts in theoretical chemistry, and explore the
implementation of computational quantum chemistry methods. These programs
should be completed in C or C++; though other languages are certainly capable
of computing the answers, this is primarily designed as an introduction to
scientific programming, which is done almost entirely in C and C++. In
addition, certain functionality of the PSI3 libraries that you will be
encouraged to access and become familiar with provide easy access only to C or
C++ programs. More information about PSI and the libmints libraries can be found
in