LCAO


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LCAO

McGraw-Hill Dictionary of Scientific & Technical Terms, 6E, Copyright © 2003 by The McGraw-Hill Companies, Inc.
References in periodicals archive ?
The differences ([DELTA]J = [J.sub.Theory]([p.sub.z])-[J.sup.Expt]([p.sub.z])) between experimental and LCAO scheme based Compton profiles are presented in Figures 3 and 4 for BaO and BaS, respectively.
The experimental values of Compton profiles are compared with the LCAO based values for both compounds.
A series of molecular orbitals, whose energy levels are with respect to the vacuum energy [E.sub.vac], were obtained by the calculations of these two methods (LCAO and PM3) on the short segments of PMVC chains.
Both semiempirical PM3 and ab initio LCAO methods demonstrate that the dipole orientation can significantly alter the molecular orbital derived DOSs.
In its letter the LCAO asserts that elderly individuals have complex medical needs often requiring individualized therapy--including a wide range of medications and dosage forms that demand close supervision.
We are pleased to have had such dynamic LSA members in Cleveland representing the network, and look forward to continued engagement with the White House, AARP, and LCAO in support of the 2015 White House Conference on Aging.”
Devaney, Parallelization and Visualization of Computational Nanotechnology LCAO Method, (2002), Nanotechnology at the Interface of Information Technology February 7-9, 2002 New Orleans, LA.
According to the LCAO theory, when water molecules and cellulose chains come together, we can understand the new molecular orbitals (and their energies) in terms of the orbitals (and energies) of the separated species.
Mulliken charges arise from the Mulliken population analysis and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the LCAO method.
The present theoretical study has been made by using abinitio approach based on density functional theory (DFT) [27, 28] for the analysis of electronic properties of GaN nanotubes, we used Atomistix Toolkit-Virtual NanoLab (ATK-VNL) [29] tool which uses linear combination of atomic orbital's (LCAOs) with norm conserving pseudo potential.
Veteran actor Molly Gee, 89 (third from right) is the last surviving founder of the Lindley Church Amateur Operatic Society (LCAOS), which was set up in 1934.