Actions for Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

Email RIS file
Bookmark
Report an Issue

Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

Author
Taylor, Peter R.
Published
JAN 1, 1988.
Physical Description
1 electronic document
Additional Creators
Bauschlicher, Charles W., Jr. and Langhoff, Stephen R.
Online Version

Availability

I Want It
I Want It

Finding items...

Restrictions on Access
Unclassified, Unlimited, Publicly available.
Free-to-read Unrestricted online access
Summary
Recent 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.
Other Subject(s)
Collection
NASA Technical Reports Server (NTRS) Collection.
Note
Document ID: 19890017313.
Accession ID: 89N26684.
NASA-CR-182895.
NAS 1.26:182895.
Terms of Use and Reproduction
No Copyright.
View MARC record | catkey: 15689537