71 research outputs found
Data for Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities
No full textGeometry files are stored in xyz format. Geometries are optimized using the method defined within the accompanying text. QSoME output files are stored as out files and readable in ascii text format.All relevant output files for open-shell ground state Huzinaga embedding WF-in-DFT energy calculations.DE-FG02-17ER16362DE-AC02-05CH11231MSINMGCGraham, Daniel S; Wen, Xuelan; Chulhai, Dhabih V; Goodpaster, Jason D. (2021). Data for Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/3dwv-wv71
Data for "Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems"
No full textGeometry files are stored in xyz format. Geometries are optimized using the method defined within the accompanying text. QSoME output files are stored as out files and readable in ascii text format. Relevant molpro orbital files are stored in molden format.All output and relevant molden orbital files for ground state Huzinaga embedding WF-in-DFT energy calculations.DE-FG02-17ER16362MSINMGCNERSCDE-AC02-05CH11231Graham, Daniel; Wen, Xuelan; Chulhai, Dhabih; Goodpaster, Jason. (2019). Data for "Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems". Retrieved from the University Digital Conservancy, https://doi.org/10.13020/r7c0-2x97
Geometries for Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal-Organic Framework
No full textGeometry files are stored in xyz format. Geometries are optimized using the method defined within the manuscriptAll geometries for DFT calculations performed in the study of CoTHT.Sponsorship: DE-FG02-17ER16362; MSI; NMGC; NERSC; DE-AC02-05CH11231Goodpaster, Jason D; Chen, Keying; Downes, Courtney; Eugene, Schneider; Marinescu, Smaranda. (2020). Geometries for Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal-Organic Framework. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/211666
Elucidating the role of enzyme environment and point mutations on the catalytic activity of FeNi Hydrogenase
No full textFaculty Advisor: Jason GoodpasterThis research was supported by the Undergraduate Research Opportunities Program (UROP).Tews, Austin; McGreal, Meghan E.; Goodpaster, Jason D.. (2019). Elucidating the role of enzyme environment and point mutations on the catalytic activity of FeNi Hydrogenase. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/203009
Accurate basis set truncation for wavefunction embedding
No full textDensity functional theory (DFT) provides a formally exact framework for performing embedded subsystem electronic structure calculations, including DFT-in-DFT and wavefunction theory-in-DFT descriptions. In the interest of efficiency, it is desirable to truncate the atomic orbital basis set in which the subsystem calculation is performed, thus avoiding high-order scaling with respect to the size of the MO virtual space. In this study, we extend a recently introduced projection-based embedding method [F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012)] to allow for the systematic and accurate truncation of the embedded subsystem basis set. The approach is applied to both covalently and non-covalently bound test cases, including water clusters and polypeptide chains, and it is demonstrated that errors associated with basis set truncation are controllable to well within chemical accuracy. Furthermore, we show that this approach allows for switching between accurate projection-based embedding and DFT embedding with approximate kinetic energy (KE) functionals; in this sense, the approach provides a means of systematically improving upon the use of approximate KE functionals in DFT embedding. (C) 2013 AIP Publishing LLC.</p
Accurate basis set truncation for wavefunction embedding
No full textDensity functional theory (DFT) provides a formally exact framework for performing embedded subsystem electronic structure calculations, including DFT-in-DFT and wavefunction theory-in-DFT descriptions. In the interest of efficiency, it is desirable to truncate the atomic orbital basis set in which the subsystem calculation is performed, thus avoiding high-order scaling with respect to the size of the MO virtual space. In this study, we extend a recently introduced projection-based embedding method [F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012)]10.1021/ct300544e to allow for the systematic and accurate truncation of the embedded subsystem basis set. The approach is applied to both covalently and non-covalently bound test cases, including water clusters and polypeptide chains, and it is demonstrated that errors associated with basis set truncation are controllable to well within chemical accuracy. Furthermore, we show that this approach allows for switching between accurate projection-based embedding and DFT embedding with approximate kinetic energy (KE) functionals; in this sense, the approach provides a means of systematically improving upon the use of approximate KE functionals in DFT embedding
Dataset for Hydrogen Atom Abstraction from Methane by Hydroxyl Radical
No full text<p>Data for the reaction OH + CH4 −−→ CH3 + H2O. Contains 167196 geometries and corresponding {omega}B97X/6-31G(D) energies, 12416 geometries and corresponding CCSD(T)/aug-cc-pvtz energies.</p>
Accurate and robust wavefunction embedding methodologies
No full textWe describe embedded d. functional theory (e-DFT) methods that avoid approxns. to the kinetic energy
functional and provide a formally exact approach to performing electronic structure calcns. in the e-DFT
framework. This framework allows systems to be divided into smaller subsystems which can be treated at
different levels of theory, with the inter-subsystem potential calcd. using our e-DFT protocol. We use this
framework to develop robust wavefunction embedding methods. This allows for wavefunction calcns. to
be used in regions of large systems where DFT is known to perform poorly, such as van der Waals interactions
and strongly correlated electrons. We discuss d. partitioning strategies for e-DFT and the accuracy of this multilevel
method
Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
No full text- …
