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Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfacesRecent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F + H2 yields HF + H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.
Document ID
19930040453
Acquisition Source
Legacy CDMS
Document Type
Conference Proceedings
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Langhoff, Stephen R.
(NASA Ames Research Center Moffett Field, CA, United States)
Taylor, Peter R.
(Eloret Inst. Sunnyvale, CA, United States)
Date Acquired
August 16, 2013
Publication Date
January 1, 1989
Publication Information
Publisher: Kluwer Academic Publishers
Subject Category
Atomic And Molecular Physics
Accession Number
93A24450
Distribution Limits
Public
Copyright
Other

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