The basic philosophy behind Molcas is to develop methods that will allow an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states. This is not an easy task. Our knowledge about how to obtain accurate properties for single reference dominated ground states is today well developed and MOLCAS contains a number of codes that can perform such calculations (MP2, CC, CPF, CCSD(T) etc.). All these methods treat the electron correlation starting from a single determinant (closed or open shell) reference state. Such codes are today standard in most quantum chemistry program systems. However, the basic philosophy of MOLCAS is to be able to treat, at the same level of accuracy also, highly degenerate states, such as those occurring in excited states, at the transition state in some chemical reactions, in biradicaloid systems, in heavy atom systems, etc. This is a more difficult problem since the single determinental approach will not work well in such cases. The key feature of MOLCAS is the multiconfigurational approach. MOLCAS contains codes for general and effective multiconfigurational SCF calculations at the Complete Active Space (CASSCF) level, but also employing more restricted MCSCF wave functions (RASSCF). It is also possible, at this level of theory, to optimize geometries for equilibrium and transition states using gradient techniques and to compute frequencies.
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For users who are new to supercomputing, the University of Oklahoma Norman campus is offering Supercomputing in Plain English (SiPE) for the Spring 2018 semester. The course begins January 23, 2018 and classes are held on Tuesdays through May 1. They are available live via teleconferencing, 12:30pm...
UPDATE: The new storage system will be activated on January 9, 2013. All data should be migrated to the new system during January - July 2013. Complete information can be found on the Panasas Migration Guide webpage. The Minnesota Supercomputing Institute (MSI) is putting into a production a new...
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Tuesday, April 25, 2017 12:00-4:00pm 4th and 5th Floors, Walter Library MSI will hold its annual Research Exhibition on Tuesday, April 25, 2017. The event will include a panel discussion about employment in fields using scientific computing, industry presentations about current and emerging...
Minnesota Supercomputing Institute (MSI) Provides Modeling and Analysis Support for Development of INVELOX, A Wind-Generated Energy Technology Developed by SheerWind, Inc. SheerWind, Inc. , a Minnesota-based company, has been developing novel approaches for generating electric power from the wind...
<h3 class="red">High-Throughput Microscale Assays for Vascular Contractility and Remodeling</h3><p>Tissue engineered models of muscular contraction and remodeling are necessary to relate <em>in vivo</em> function to <em>in vitro</em> experimental platforms. These researchers are developing an assay that will improve upon previous muscular thin film (MTF) methods developed to measure contractility of cardiovascular smooth and striated muscle <em>in vitro</em>. This assay will be employed to determine the effects of growth factor stimulation on remodeling of tissues subjected to pressure pulses simulating blast traumatic brain injuries. The researchers employ soft lithography techniques, such as microcontact printing, to provide guidance cues for tissue organization in order to engineer realistic <em>in vitro</em> tissue mimics. Previously, MTFs have been used to characterize the effect of blast-like vascular injury in the initiation of cerebral vasospasm. The researchers are combining the current MTF assay with a traction force microscopy approach that will allow significant increases in experimental efficiency. New methods for microcontact printing will be developed and employed to construct arrays with multiple MTF-like tissue constructs whose mechanical function can be tested simultaneously using fluorescent beads and confocal microscopy. Imaris or a memory-intensive MATLAB digital image correlation code will be used to track bead positions, yielding datasets that can be used to determine the mechanical properties of the tissues. The researchers will create arrays of structurally identical tissues for high-throughput screening of growth factor-stimulated perturbation of vascular function. They expect to find a link between platelet-released growth factors and the progression from hypercontractility to large-scale remodeling typical of cerebral vasospasm onset. This assay will provide a platform for development of therapeutics for cerebral vasospasms caused by blast traumatic brain injury.</p><p>Return to this PI's <a href="https://www.msi.umn.edu/pi/945b3510e8ede3497f2a3a744a1431a7/10308">main page</a>.</p><p> </p>
Three MSI PIs from the Department of Computer Science and Engineering have been named Fellows of the IEEE. They are: Maria Gini : Professor Gini studies a variety of problems in artificial intelligence and multi-agent systems. The Gini group’s current project involves using deep learning methods to...
posted on September 12, 2013 As part of the ongoing selection process for the next HPC system at MSI, MSI has invited top high performance computing vendors to present their high performance computing portfolios and roadmaps to users in a Town Hall setting. IBM will be on-site Friday, September 20...
<h3 class="red">Debt Constraints and Employment</h3><p>During the past recession, regions of the United States that experienced the largest declines in household debt to income also experienced the largest drops in consumption and employment. These researchers are developing a search and matching model that reproduces such patterns. Tighter debt constraints raise workers' and firms' discount rates, thus reducing match surplus, vacancy creation, and employment. Two ingredients of this model, on-the-job human capital accumulation and worker debt constraints, greatly amplify the drop in employment. On-the-job human capital accumulation implies that the returns to posting a vacancy are backloaded so the surplus from a match is more sensitive to changes in firm discount rates. Worker debt constraints amplify these effects further by preventing wages from falling too much. These researchers show that the model reproduces salient cross-sectional features of the U.S. data, including the comovement between consumption, house prices, and debt-to-income, as well as tradable and non-tradable employment.</p><p>Return to this PI's <a href="https://www.msi.umn.edu/pi/0be596ed66cf6e8a19559c32eea3c514/10965">main page</a>.</p>
On July 1, Brian Ropers-Huilman, MSI Director of Systems Administration and Technical Operations, spoke to a group of seventh-grade students about MSI, high-performance computing, and programming for computers. The students are taking a class in Math and Programming as part of the Minnesota...