Computational Thermochemistry and Benchmarking of Reliable Methods

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During the first and second years of the Computational Thermochemistry and Benchmarking of Reliable Methods project, we completed several studies using the parallel computing capabilities of the NWChem software and Molecular Science Computing Facility (MSCF), including large-scale density functional theory (DFT), second-order Moeller-Plesset (MP2) perturbation theory, and CCSD(T) calculations. During the third year, we continued to pursue the computational thermodynamic and benchmarking studies outlined in our proposal. With the issues affecting the robustness of the coupled cluster part of NWChem resolved, we pursued studies of the heats-of-formation of compounds containing 5 to 7 first- and/or second-row elements and approximately 10 ... continued below

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Feller, David F.; Dixon, David A.; Dunning, Thom H.; Dupuis, Michel; McClemore, Doug; Peterson, Kirk A. et al. June 20, 2006.

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During the first and second years of the Computational Thermochemistry and Benchmarking of Reliable Methods project, we completed several studies using the parallel computing capabilities of the NWChem software and Molecular Science Computing Facility (MSCF), including large-scale density functional theory (DFT), second-order Moeller-Plesset (MP2) perturbation theory, and CCSD(T) calculations. During the third year, we continued to pursue the computational thermodynamic and benchmarking studies outlined in our proposal. With the issues affecting the robustness of the coupled cluster part of NWChem resolved, we pursued studies of the heats-of-formation of compounds containing 5 to 7 first- and/or second-row elements and approximately 10 to 14 hydrogens. The size of these systems, when combined with the large basis sets (cc-pVQZ and aug-cc-pVQZ) that are necessary for extrapolating to the complete basis set limit, creates a formidable computational challenge, for which NWChem on NWMPP1 is well suited.

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  • Report No.: PNNL-15863
  • Grant Number: AC05-76RL01830
  • DOI: 10.2172/884826 | External Link
  • Office of Scientific & Technical Information Report Number: 884826
  • Archival Resource Key: ark:/67531/metadc892285

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • June 20, 2006

Added to The UNT Digital Library

  • Sept. 23, 2016, 2:42 p.m.

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  • Nov. 23, 2016, 11:19 a.m.

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Feller, David F.; Dixon, David A.; Dunning, Thom H.; Dupuis, Michel; McClemore, Doug; Peterson, Kirk A. et al. Computational Thermochemistry and Benchmarking of Reliable Methods, report, June 20, 2006; Richland, Washington. (digital.library.unt.edu/ark:/67531/metadc892285/: accessed December 12, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.