Journal of Computational Chemistry· 2013Q1
<i>NBO 6.0</i>: Natural bond orbital analysis program
- 1,709citations
- Q1SCImago
- 2013year
Short summary
The new NBO 6.0 program offers "link-free" interactivity with electronic structure systems, enhancing its usability and expanding its analytical capabilities for a wider array of chemical species.
AI-generated from the title and abstract; the full text is not read.
Key points
- Introduces "link-free" interactivity for seamless integration with electronic structure programs.
- Features improved search algorithms and labeling conventions for broader chemical species coverage.
- Offers new analysis options that significantly extend the program's chemical application range.
AI-generated from the title and abstract; the full text is not read.
Abstract
We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel "link-free" interactivity with host electronic structure systems, improved search algorithms and labeling conventions for a broader range of chemical species, and new analysis options that significantly extend the range of chemical applications. We sketch the motivation and implementation of program changes and describe newer analysis options with illustrative applications.
The authors' abstract, as published at the source. Journal of Computational Chemistry, 2013 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry