Department of Chemistry

Useful links

Software

This is software written by our group or by students in my courses. Everyone is welcome to download it and use it! These programs are also available on the Caricato Group GitHub.

Fortran 08 stand-alone RHF program, developed by the Spring 2015 Advanced Quantum Chemistry class. The code can be compiled with a simple gfortran compiler. The program uses uncontracted s-type Gaussian functions as basis set. The code, information on how to use the program, and a couple of test jobs are included in the following zip file: 

  • KUHF (16kb, zip archive)

Fortran 08 unrestricted CCSD code, developed by the Spring 2015 Advanced Quantum Chemistry class. The code can be compiled with a simple gfortran compiler. The program requires 2e integrals and orbital energies from file. The code, information on how to use the program, and a couple of test jobs are included in the following zip file:

  • KUCCSD (398kb, zip archive)

This program is written by Sijin Ren (sren@ku.edu). It creates extrapolated UV/Vis spectra from QM/QM excited state calculations. It requires three sub-calculations, as in the ONIOM method. The program first builds the spectrum for each sub-calculation as an envelop of Gaussian functions assigned to each transition. Then, the program recognizes all bands in each sub-calculation and extrapolates the band's position, height, and half-width. The extrapolated spectrum, is built by assigining and summing a Gaussian function to each extrapolated band. The zip file contrains the program (msextra.plx), the user manual and examples input/output files. 

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