Henk Eshuis accepted as program developer for TURBOMOLE

Dr. Henk Eshuis, Assistant Professor of Chemistry and Biochemistry, was awarded a TURBOMOLE GmbH program development grant titled 'Maintenance and development of the RIRPA module and application to alkane metathesis'. Free access to the source code of the electronic structure method program TURBOMOLE is granted for the duration of two years. Dr. Eshuis will use the development license to maintain and extend the program module RIRPA, which incorporates all functionality related to the Random Phase Approximation, a method he developed in previous research. The program will be used by his group to study the metathesis of alkanes and olefins in homogeneous catalysis. In addition, the grant provides the free of charge usage of TURBOMOLE for educational purposes. TURBOMOLE will be used in the Computational Chemistry graduate course this Spring semester.