Natural bond orbital methods for electronic structure calculations

Eric D. Glendening教授
物理系主任
美国印第安纳州立大学

时间：2014年5月13日上午10：00－11：00
地点：唐仲英楼A213.

ABSTRACT: The natural bond orbital (NBO) methods comprise a suite of algorithms that extract fundamental chemical bonding concepts from Hartree-Fock (HF), Density Functional Theory (DFT), and post-HF calculations. Boasting a large and diverse user community, the NBO program presently receives over 1000 citations per year in the computational chemistry literature. The most recently released version, NBO 6.0, is currently available for many popular electronic structure programs, including ADF, GAMESS, Gaussian, Molpro, Orca, and Q-Chem. Analysis of selected molecules will be presented to illustrate the application of the NBO methods in terms that are commonly understood by chemists, such as Lewis structures, atomic charges, bond orders, bond types, hybridization, resonance, donor-acceptor interactions, etc.