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 ( 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. 




09/06/19 Katherine and Amy's paper on silica supported molecular palladium catalyst for selective hydrodeoxygenation of aromatic compounds under mild conditions is published! It's our undergraduate's, Katherine, first publication!

08/30/19 Caricato group has graduated its first doctor! Huge congratulations to Dr. Tal Aharon!!

08/27/19 Marco gives an oral presentation while Kaihua and Amy present posters at the ACS Fall 2019 National Meeting.

08/17/19 Matt's paper on femtosecond stimulated Raman scattering from triplet electronic states via an experimental and theoretical study of resonance enhancements was published in JPC-A.

07/2/19 Sijin's paper on coupled cluster theory with induced dipole polarizable embedding for ground and exciting states was published in JCTC. 

06/21/19 Marco's paper on CCSD‐PCM excited state energy gradients with the linear response singles approximation to study the photochemistry of molecules in solution was published in ChemPhotoChem. 

05/01/19 Tal's paper on configuration space analysis of the specific rotation of helicenes was published in JPC-A.

04/15/19 Amy receives the CEBC 2019 Outstanding Research Poster Award. Congratulations!

04/05/19 Marco wins the OpenEye Outstanding Junior Faculty Award at the ACS Spring 2019 National Meeting in Orlando, FL. Congratulations!

01/22/19 Ty's paper on modeling solid state optical rotation using helical chains of diatomic molecules was published in JPC-C.

10/02/18 Amy's paper on computational NMR characterization of metal-doped amorphous silica catalysts was published in Chem. Mater.

09/28/18 Amy's paper on active-site precursors and olefin metathesis activity in W-incorporated silicates was published in ACS Catal.

09/26/18 Matt's paper on dynamics of higher-lying electronic states using resonance-enhanced Raman was published in JPC-A.

09/22/18 Matt, Tal, Amy, Ty, Hunter, and Katherine are presenting at KPCS 2018 in Manhattan, KS.

09/19/18 We thank the DOE for funding our proposal "Ab Initio Machine Learning Algorithms for Modeling Kinetics on Amorphous Catalysts". 

03/18/18 Tal and Ty present at ACS National Meeting in New Orleans, LA.

12/15/17 Kaihua joins our group, welcome!

10/04/17 Congratulations to Alessandro (paper), Amy (paper), and Matt (paper) for their recent publications!

07/24/17 Alessandro's paper for donor-bridge-acceptor systems was accepted for publication in JCTC.

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 benchmarking 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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