Implementation of the Many-Pair Expansion for Systematically Improving Density Functional Calculations of Molecules.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b01127
Abstract: Density functional theory (DFT) is the method of choice for predicting structures and reaction energies of molecular systems. However, it remains a daunting task to systematically improve the accuracy of an approximate density functional. The… read more here.
Keywords: density functional; many pair; functional calculations; calculations molecules ... See more keywords
Ab initio calculations of the XI molecules (X = Li, Na, K, Rb) with the ionicity and laser cooling analysis
Sign Up to like & getrecommendations! Published in 2020 at "Canadian Journal of Physics"
DOI: 10.1139/cjp-2018-0908
Abstract: For the alkali iodide molecules LiI, NaI, KI, and RbI, ab initio CASSCF/(MRCI+Q) calculations have been employed to investigate the adiabatic potential energy curves and the static dipole moment cu... read more here.
Keywords: calculations molecules; molecules ionicity; laser cooling; cooling analysis ... See more keywords