NBO 7.0: New vistas in localized and delocalized chemical bonding theory.
J Comput Chem
; 40(25): 2234-2241, 2019 09 30.
Article
em En
| MEDLINE
| ID: mdl-31172571
ABSTRACT
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. © 2019 Wiley Periodicals, Inc.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Comput Chem
Assunto da revista:
QUIMICA
Ano de publicação:
2019
Tipo de documento:
Article