TY - GEN A1 - Schöffel, Klaus T1 - Computational Chemistry Software for CRAY X-MP/2. N2 - 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. T3 - ZIB-Report - TR-91-06 Y1 - 1991 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-4816 ER - TY - GEN A1 - Schöffel, Klaus T1 - Ab initio Quantum Chemical Calculations with GAMESS-UK and GAUSSIAN90 Program Packeges - A Comparison -. N2 - 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. T3 - ZIB-Report - TR-92-01 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-4867 ER - TY - GEN A1 - Schöffel, Klaus T1 - Computational Chemistry Software at ZIB. N2 - 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. T3 - ZIB-Report - TR-92-02 Y1 - 1992 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-4879 ER -