196,013 research outputs found
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework
No full textLocal energy decomposition (LED) analysis decomposes the interaction energy between two fragments calculated at the domain-based local pair natural orbital CCSD(T) (DLPNO-CCSD(T)) level of theory into a series of chemically meaningful contributions and has found widespread applications in the study of noncovalent interactions. Herein, an extension of this scheme that allows for the analysis of interaction energies of open-shell molecular systems calculated at the UHF-DLPNO-CCSD(T) level is presented. The new scheme is illustrated through applications to the CH 2 ···X (X = He, Ne, Ar, Kr, and water) and heme···CO interactions in the low-lying singlet and triplet spin states. The results are used to discuss the mechanism that governs the change in the singlet-triplet energy gap of methylene and heme upon adduct formation
Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory
No full textExploiting locality in the electron correlation reduces the computational cost for solving the Coupled-Cluster (CC) equations. This is important for making CC theory applicable to routine computational chemistry applications where it promises to deliver results of “gold-standard” quality. Recently, we have proposed a series of CC formulations in the domain-based local pair-natural orbital framework [DLPNO-coupled-cluster with singles and doubles (CCSD) and DLPNO-coupled-cluster singles and doubles with perturbative triples] which are designed to reproduce approximately 99.9% of the canonical correlation energy. In our previous work, the DLPNO-CCSD method has been extended to the high-spin open-shell reference and shown to possess comparable accuracy to the closed-shell counterpart [M. Saitow et al., J. Chem. Phys. 146, 164105 (2017)]. The so-called Λ-equations have been formulated in the DLPNO framework for the closed-shell species as an exact derivative of the DLPNO-CCSD Lagrangian with respect to the PNO-based cluster amplitudes [D. Datta et al., J. Chem. Phys. 145, 114101 (2016)]. In this paper, we extend the DLPNO-based Lagrangian scheme to the high-spin open-shell reference cases, thus enabling the accurate computation of the electron- and spin-densities for large open-shell species. We apply this newly developed approach to various first-order electronic and magnetic properties such as isotropic and anisotropic components in the hyperfine coupling interactions and the electric field gradient. We demonstrate that the DLPNO-CCSD results converge toward the respective canonical CC density and also that the DLPNO-CCSD-based properties are more accurate than the conventional density functional theory (DFT) results in real-life applications. The additional computational cost is not more than one energy evaluation in the DLPNO-CCSD framework
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
No full textThe local coupled cluster method DLPNO-CCSD(T) allows calculations on systems containing hundreds of atoms to be performed while typically reproducing canonical CCSD(T) energies with chemical accuracy. In this work, we present a scheme for decomposing the DLPNO-CCSD(T) interaction energy between two molecules into physical meaningful contributions, providing a quantification of the most important components of the chemical interaction. The method, called Local Energy Decomposition (LED), is straightforward and requires negligible additional computing time. Both the Hartree-Fock and the correlation energy are decomposed into contributions from localized or pairs of localized occupied orbitals. Assigning these localized orbitals to fragments allows one to differentiate between intra- and intermolecular contributions to the interaction energy. Accordingly, the interaction energy can be decomposed into electronic promotion, electrostatic, exchange, dynamic charge polarization, and dispersion contributions. The LED scheme is applied to a number of test cases ranging from weakly, dispersively bound complexes to systems with strong ionic interactions. The dependence of the results on the one-particle basis set and various technical aspects, such as the localization scheme, are carefully studied in order to ensure that the results do not suffer from technical artifacts. A numerical comparison between the DLPNO-CCSD(T)/LED and the popular symmetry adapted perturbation theory (DFT-SAPT) is made, and the limitations of the proposed scheme are discussed
Dr. Duane M. Jackson, Morehouse College, July 2011
No full textThis video is a conversation with Dr. Duane M. Jackson. Dr. Jackson talks about his paper, "Recall and the Serial Position Effect: The Role of Primacy and Recency on Accounting Students' Performance." Jackie Daniel, AUC Woodruff Library, is the interviewer
"Reflections on the subject of Emigration from Europe with a view to Settlement in the United States" By M. Carey.
No full text"Reflections on the subject of Emigration from Europe with a view to Settlement in the United States: containing bried sketches of the moral and political character of those states.
By M. Carey, member of the American philosophical, and of the American Antiquarian Society, and author of The Olive Branch, Cindiciae Hibernicae, essays on banking, on political economy, and on internal improvement.
To which are now added the English editor's comments on the subject; together with Important Advice to Emigrants, and Cautions Against Impositions Practiced in the Outports
Dispelling the Myths Behind First-author Citation Counts
No full textWe conducted a full-scale evaluative citation analysis study of scholars in the XML research field to explore just how different from each other author rankings resulting from different citation counting methods actually are, and to demonstrate the capability of emerging data and tools on the Web in supporting more realistic citation counting methods. Our results contest some common arguments for the continued
use of first-author citation counts in the evaluation of scholars, such as high correlations between author rankings by first-author citation counts and other citation
counting methods, and high costs of using more realistic citation counting methods that are not well-supported by the ISI databases. It is argued that increasingly available digital full text research papers make it possible for citation analysis studies to go beyond what the ISI databases have directly supported and to employ more
sophisticated methods
Dr. Glendon Swarthout
No full textHosted by Roger M. Busfield, MSU Assistant Professor of Speech and Theater, Meet the Author is designed to introduce a general audience to a contemporary author and their work through in-depth interviews. This episode features a conversation between Dr. Glendon Swarthout, prolific author and English professor at MSU, and assistant professors Sam S. Baskett and Theodore B. Strandness
Simulation of thermal plant optimization and hydraulic aspects of thermal distribution loops for large campuses
No full textFollowing an introduction, the author describes Texas A&M University and its utilities system. After that, the author presents how to construct simulation models for chilled water and heating hot water distribution systems. The simulation model was used in a $2.3 million Ross Street chilled water pipe replacement project at Texas A&M University. A second project conducted at the University of Texas at San Antonio was used as an example to demonstrate how to identify and design an optimal distribution system by using a simulation model. The author found that the minor losses of these closed loop thermal distribution systems are significantly higher than potable water distribution systems. In the second part of the report, the author presents the latest development of software called the Plant Optimization Program, which can simulate cogeneration plant operation, estimate its operation cost and provide optimized operation suggestions. The author also developed detailed simulation models for a gas turbine and heat recovery steam generator and identified significant potential savings. Finally, the author also used a steam turbine as an example to present a multi-regression method on constructing simulation models by using basic statistics and optimization algorithms. This report presents a survey of the author??s working experience at the Energy Systems Laboratory (ESL) at Texas A&M University during the period of January 2002 through March 2004. The purpose of the above work was to allow the author to become familiar with the practice of engineering. The result is that the author knows how to complete a project from start to finish and understands how both technical and nontechnical aspects of a project need to be considered in order to ensure a quality deliverable and bring a project to successful completion. This report concludes that the objectives of the internship were successfully accomplished and that the requirements for the degree of Degree of Engineering have been satisfied
Intern experience at CH���M Hill, Inc.: an internship report
No full textIncludes author's vita"Submitted to the College of Engineering of Texas A&M University in partial
fulfillment of the requirement for the degree of Doctor of Engineering."Includes bibliographical referencesA review of the author's internship experience with CH���M HILL, Inc.
during the period September 1975 through May 1976 is presented. During this nine month
internship the author worked as an Engineer II in the Industrial Processes discipline of this
large consulting engineering firm... The author's prime responsibility was as one of three
lead design engineers on the design of a large wastewater treatment facility for a pulp mill
in Hoquiam, Washington owned by ITT Rayonier Inc. The work generally consisted of the design
of individual treatment units and associated piping and pumping. The purpose of the project
was to provide wastewater treatment capabilities that would satisfy the effluent limitations
(standards) imposed upon the mill by the State of Washington Department of Ecology and the
U.S. Environmental Protection Agency. The author's assignment also entailed necessary
interaction with the project manager and other CH���M HILL design engineers and support staff
members, the client's representatives, and representatives of two other consulting engineering
firms working on the project. Thus, the internship position at CH���M HILL provided considerable
experience coordinating the author's work with the work of other engineers, guiding the design
and administrative efforts of a support staff, and interacting regularly with the client and
other consulting firms. This broad exposure to a variety of engineering and organizational
problems provided a valuable educational experience
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