Department of Chemistry

This page contains software written by our group or by students in my courses. Everyone is welcome to download it and use it!

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 bands position, eight, and half-width. The extrapolated spectrum is built by assigning and summing a Gaussian function to each extrapolated band. 
The zip file contains the program (msextra.plx), the user manual, and an example input/output files. 

 

 


News

10/04/17 Congratulations to Alessandro, Amy, and Matt for the publication of their papers!

12/15/16 Robert and Ty join our group, welcome!

12/14/16 Sijin and Joseph's (Lawrence High School) paper on EOM-CCSD-PCM benchmarcking was accepted in JCTC

11/27/16 Alessandro's paper with Jeremy, our REU student from summer 2015, on point charge embedding for excited states was accepted for publication on JCP.

10/26/16 The entire Caricato group (except Marco) is presenting at MWRM2016 in Manhattan, KS.

10/20/16 Tal's paper on helicene derivatives in collaboration with the Avarvari group in France is accepted for publication in Chemistry-A European Journal!

08/01/16 Alessandro's paper on electronic coupling in solids using DFT PBC methods is published on JPCC.

05/09/16 Sijin's paper on multi-state extrapolation of UV/Vis spectra is published on JCP.

05/07/16 Matt and Sijin receive the McCollum Award for excellence in research. Congratulations!

12/05/15 Matt and Alessandro give a talk at the Kansas Physical Chemistry Symposium, while Tal and Sijin present a poster. 

12/03/15 Amy Jystad joins our group as a graduate student. Welcome Amy!

11/06/15 Marco's paper was accepted in JCTC

 

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