@misc{Schoeffel, author = {Sch{\"o}ffel, Klaus}, title = {Computational Chemistry Software for CRAY X-MP/2.}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-4816}, number = {TR-91-06}, abstract = {The following report intends to provide a survey over the computational chemistry molecular structure software installed on CRAY X-MP/24 at ZIB. It shows what kind of problems can be tackled with the existing chemistry software, which covers a wide range of ab initio, semiempirical, molecular mechanics, and dynamics applications.}, language = {en} } @misc{Schoeffel, author = {Sch{\"o}ffel, Klaus}, title = {Ab initio Quantum Chemical Calculations with GAMESS-UK and GAUSSIAN90 Program Packeges - A Comparison -.}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-4867}, number = {TR-92-01}, abstract = {Two commercially available molecular electronic structure software packages GAUSSIAN90 and GAMESS-UK are compared. Basis for this comparison is a benchmark suite which is designed to highlight the typical range of calculations commonly performed by the ab initio computational chemist.}, language = {en} } @misc{Schoeffel, author = {Sch{\"o}ffel, Klaus}, title = {Computational Chemistry Software at ZIB.}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-4879}, number = {TR-92-02}, abstract = {The following report intends to provide a survey over the computational chemistry molecular structure software installed on the supercomputers CRAY X-MP/216 and CRAY Y-MP2E/164 at ZIB. It shows what kind of problems can be tackled with the existing chemistry software, which covers a wide range of ab initio, semiempirical, molecular mechanics, and dynamics applications.}, language = {en} }