1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
First order simultaneous optimization of molecular geometry and electronic wave function
Rent:
Rent this article for
USD
10.1063/1.2977735
/content/aip/journal/jcp/129/11/10.1063/1.2977735
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/11/10.1063/1.2977735

Figures

Image of FIG. 1.
FIG. 1.

Comparison of optimization methods for the hydrazobenzene molecule at the HF/STO-3G level of theory. Energies (kcal/mol) are relative to that of RFO optimized structure. For the definition of computational cost, see footnotes of Table I.

Image of FIG. 2.
FIG. 2.

Comparison of SimOpt and RFO optimization methods for (a) crambin at AM1, (b) alanine-20 at B3LYP/3-21G, and (c) taxol at HF/3-21G. Energies (kcal/mol) relative to those of RFO optimized structures. For the definition of computational cost, see footnotes of Table I.

Tables

Generic image for table
Table I.

Comparison of computational costs.

Loading

Article metrics loading...

/content/aip/journal/jcp/129/11/10.1063/1.2977735
2008-09-16
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First order simultaneous optimization of molecular geometry and electronic wave function
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/11/10.1063/1.2977735
10.1063/1.2977735
SEARCH_EXPAND_ITEM