CATCO is the union of computational and theoretical chemistry scientists at SMU. Its members focus on:
- Carrying out research in computational chemistry
- Educating and training graduate and undergraduate students
- Disseminating and explaining results of our research to the broader public
- Programming computers for the calculation of molecules and molecular aggregates
The CATCO group was originally formed at University of Cologne, Germany, where also the major tool of the group, the quantum chemical program package COLOGNE, was started. Former members of the CATCO group are today working in 8 different countries all over the world. 17 of them are working as assistant, associate or full professors at well-known universities. So far there have been more than 70 graduate students and research associates working in the CATCO group.
PhD Stipends Available for Eligible Applicants - Please Apply!
We congratulate Eric Alt for receiving the prestigious Goldwater Fellowship!
Eric Alt will be supported by the Goldwater Foundation during his last year at SMU. During his senior year, Eric will conduct an environmental study with his supervisor Dr. Dieter Cremer, focusing on removing heavy metals,w such as lead, cadmium, and mercury, from industrial wastewaters. In connecwtion with the study, Eric will use several relativistic programs develped during the last two years by Wenli, Michael, and Dieter, and he will utilize the newly acquired and improved computational facilities at SMU.
CATCO Workshop 2012 (December 10 – December 14)
(Organized by Marek Freindorf, Wenli Zou, Robert Kalescky, Elfi Kraka, and Dieter Cremer, CATCO, Department of Chemistry SMU)
The following 8 quantum chemical programs were used (in alphabetical order)
CFOUR, DIRAC, GAMESS, GAUSSIAN, NWChem, MOLPRO, ORCA, and Q-Chem,
their input and output files discussed, and the following 25 methods applied for calculating
- Ground state properties: SOS-RI-MP2, O2-SOS-MP2, local MP2, dual-basis-RI-MP2, RIJCOSX-SCS-MP2, parallel MP2, CCSD(T) with BSSE and thermochemistry, OD-CCD, ωB97X-2(LP), dual-basis-ωB97X
- Excited states: CIS, CIS(D), TD-DFT, SF-DFT, EOM-CCSD, EOM-SF-CCSD
- Multireference effects: CASSCF, CASPT2, CASPT3
- Relativistic corrections: DKH2/CASSCF, DKH2/MR-CISD, SOC/CASSCF, 2-component SOC/ECP, 4-component DHF
- Environmental effects: DFT/COSMO, DFT/PCM, FMO/RHF, EFP/RHF
Final exam on December 17, 2012.
The current leaders of the CATCO group have published, as of January 2013, more than 340 peer-refereed research papers. In the last 5 years their research has been supported by $1.2 million.
Research topics of CATCO group members reach from the development and programming of quantum chemical methods, application of these methods to superheavy atoms, reaction systems, and large biomolecules, computer assisted drug design of antitumor drugs, simulation of vibrational spectra, the analysis of NMR parameters, the investigation of electron density and spin density distributions, the description of special bonding situations, modeling of molecular aggregates, work with the unified reaction valley approach to understand the mechanism of chemical reactions, the development of an automated spectra analysis procedure to the design of new techniques in virtual screening. The following gives an overview over research highlights within the CATCO group.
Research Highlights: Method Development
- Development of the Unified Reaction Valley Approach for the analysis of the mechanism of chemical reactions.
- Development of the Cal-X methods for the improvement of chemical experiments with the help of calculations: NMR-Cal-X and Vib-Cal-X.
- Development of matrix-based, gauche-invariant relativistic methods utilizing the regular approximation.
- Development of novel high-accuracy relativistic methods based on the Normalized Elimination of the Small Component (NESC).
- Development of sixth order Møller-Plesset Perturbation Theory (MP6 = MBPT6).
- Describing the strength of chemical bonds with the help of stretching force constants.
- Development of the adiabatic vibrational mode analysis.
- Development of analytical energy gradients for MPn, QCI, and CC methods.
- Accounting for dynamic and non dynamic electron correlation in DFT.
- Development of Ring puckering and ring deformation coordinates for the description of ring pseudorotation.
- Development of size-extensive Quadratic Configuration Interaction (QCI) methods with T and Q excitations.
- Analysis and development of Coupled Cluster methods with T and Q excitations
- Investigation of the convergence behavior of the MPn series; development of higher orders of Feenberg scaling.
- Development and programming of the first DFT-based method for the calculation of indirect NMR spin-spin coupling constants.
- Development of CAS-DFT and the avoidance of double-counting of electron correlation.
- Development of an automated analysis method for the vibrational spectra of isotopomers.
- Investigation and remedy of the Self-interaction error of DFT.
Research Highlights: Application of Quantum Chemical Methods
- Computer assisted drug design of an anticancer drug based on the enediyne principle.
- Determining the conformational features of pseudorotating ring molecules using NMR spin-spin coupling constants.
- Investigation of the ozonolyses of alkenes and alkines.
- Investigation of ring strain in small organic molecules.
- Determination of CBS-limit geometries with MPN and Coupled Cluster.
- Description of van der Waals complexes utilizing difference densities and the exchange repulsion envlope.
- Design and verification of a ree silylium cation in solution.
- Investigation of the Bergman reaction of enediynes
- Elucidation of the electronic structure of unusual molecules: carbonyl oxides, dioxiranes, FOOF.
- Discovery of a 50 kcal/mol error in the bond dissociation energy of HgO; determination of reliable HgX bond dissociation energies with NESC.
- Investigation of van der Waals complexes including mercury.
- Discovery of a source of OH radicals in the atmosphere.
- Description of π-delocalization and aromaticity in bridged annulenes.
- Comparison of the mechanism of symmetry-allowed and symmetry-forbidden reactions utilizing the URVA analysis.
- Change of the structure of D-A complexes under the influence of the environment.
- Description of Bond Pseudorotation in Jahn-Teller unstable ring molecules.
- Investigation of high-energy compounds made out of nitrogen.
- Description of protein structure and protein similarity.
Current Leaders of the CATCO Group
Dr. Dieter Cremer:1975 Assistant Professor at the Institute of Theoretical Chemistry, University of Köln, 1979-1984 Associate Professor for Theoretical Chemistry at the University of Köln; 1984-1989 Heisenberg-Professor at the University of Köln, 1986 Appointment as lecturer in "Computer Science" at the University of Köln, 1990 - 2005 Full Professor of Theoretical Chemistry at Göteborg University, Director of the Department of Theoretical Chemistry 1992 – 2005; 2005-2008: Professor of Chemistry and Professor of Physics at UOP, Stockton, California; 2006-2009 Director of Nanotechnology, UOP; 2009- : Professor of Chemistry at SMU.
Research: Development and application of quantum chemical methods (MBPT, CC, DFT, relativistic) for the calculation of thermodynamic, spectroscopic, and reactive properties of molecules; study of reaction mechanism; conformational analysis; nanotechnology: investigation of carbonnanotubes and quantum dots.
Dr. Elfi Kraka:1990 Assistant Professor of Theoretical Chemistry, Göteborg University, Sweden, 1993 Associate Professor of Theoretical Chemistry, Göteborg University, Sweden, 1997 Full Professor Theoretical Chemistry, Göteborg University, Sweden, 2005-2009, Professor of Chemistry at the University of the Pacific, Stockton, CA, 2009- Professor of Chemistry at SMU; Administrative representative of Theoretical Chemistry, Göteborg, Department Chair of Chemistry at the University of the Pacific, Department Chair of Chemistry at SMU.
Research: Computer Assisted Drug Design of nontoxic antitumor drugs based on natural enediynes; molecular modeling; development of DFT methods; study of reaction mechanism and reaction dynamics; calculation of thermodynamic, spectroscopic, and reactive properties of molecules