General atomic and molecular electronic structure system
Journal of Computational Chemistry
The GridPort Toolkit: A System for Building Grid Portals
HPDC '01 Proceedings of the 10th IEEE International Symposium on High Performance Distributed Computing
Grid-technology for chemical reactions calculation
Transactions on computational science VII
Minimizing data size for efficient data reuse in grid-enabled medical applications
ISBMDA'06 Proceedings of the 7th international conference on Biological and Medical Data Analysis
Grid-Technology for chemical reactions calculation
ICCS'05 Proceedings of the 5th international conference on Computational Science - Volume Part III
Interactive real-time 3d visualization of grid portal for quantum mechanics
ICCSA'06 Proceedings of the 6th international conference on Computational Science and Its Applications - Volume Part I
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We have developed a Quantum Chemistry Grid (QC Grid) for simple and effective use of computer resources for ab initio molecular orbital calculations. Ab initio is a powerful methodology in computational chemistry. Gaussian is one of the codes widely used in quantum chemistry research, and it is used not only by quantum chemistry experts, but also by non-experts. Since the CPU cycles of Gaussian jobs vary significantly with the input parameters, it is difficult for users to choose the most adequate computational resources in a local computing environment. By using grid technology on top of a high-speed network environment, QC Grid enables users to easily share the knowledge of experts and efficiently utilize costly computational resources without having to know the specific system environment. Gaussian Portal is the first implementation of the QC Grid concept. It consists of a Web interface, a meta-scheduler, computing resources, and archival resources on Grid infra-wares.