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Recent Advances in Open-Shell Perturbation Theory and Coupled-Cluster TheoryComparisons of various recently developed open-shell RHF perturbation theories will be presented. Among the aspects considered are spin-contamination, computational cost, and quality of numerical results. In addition, a new approach to avoid the disk storage and I/O bottlenecks in large scale coupled-cluster calculations will be discussed.
Document ID
20020022353
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Lee, Timothy J. (NASA Ames Research Center Moffett Field, CA United States)
Langhoff, Stephen R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1995
Subject Category
Physics Of Elementary Particles And Fields
Funding Number(s)
PROJECT: RTOP 232-01-04
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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