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Programming Projects
Program #1 is a program that given the Cartesian coordinates of a molecule, it will calculate the rotational constants. The student must read in a PSI file11 file in order to get the Cartesian coordinates.
View Program #1 worksheet (pdf)
Program #2 utilizes the PSI files 11, 15, 17, and 18 to calculate the harmonic vibrational frequencies of a molecule. File11 contains the geometry of the molecule, file15 contains the Cartesian force constants, file 17 contains the dipole moment derivatives and file18 contains the Hessian matrix for the molecule. View Program #2 worksheet (pdf)
This is the student's first SCF program. The student will read in an ASCII file that contains integrals for water with a STO-3G basis and then use these integrals for the calculation of the SCF energy. This is for RHF based SCF only. |
Home >> Summer Program Home >> Programming Projects
Students will have the opportunity
to learn about implementation of modern quantum chemical methods through the
completion of programming projects. These projects are specially designed to
aid the student in learning basic concepts in scientific programming and theoretical
chemistry. Students with a specific interest in methods development will have
ample opportunity to learn about the various programming efforts ongoing at
the CCC.