Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 40, Issue 25, Pages 2234-2241Publisher
WILEY
DOI: 10.1002/jcc.25873
Keywords
natural bond orbital; natural resonance theory; polyelectron population; density matrix; wavefunction analysis; chemical bonding theory
Categories
Ask authors/readers for more resources
We briefly outline some leading features of the newest version, NBO 7.0, of the natural bond orbital (NBO) wavefunction analysis program. Major extensions include: (1) a new NPEPA module implementing Karafiloglou's polyelectron population analysis in the NBO framework; (2) new RDM2 program infrastructure for describing electron correlation effects based on full evaluation of the second-order reduced density matrix; (3) improved convex-solver implementation of natural resonance theory (NRT), allowing a greatly expanded range of applications and associated resonance NBO (RNBO) visualization of chemical reactivity; (4) a variety of other improvements in well-established NBO algorithms. We also provide brief introduction to the new NBOPro@Jmol utility program, a plugin to the Jmol chemical structure viewer that serves as a convenient tool to provide on-demand NBO descriptors or orbital visualizations for a broad variety of chemical inquiries in research or classroom applications. (C) 2019 Wiley Periodicals, Inc.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available