General Utility Lattice Program Version 4.0 Julian D. Gale Nanochemistry Research Institute, Department of Chemistry, Curtin University, P.O. Box U1987, Perth, WA 6845, Australia email: gulp@ivec.org 1 Chapter 1 Introduction & background The General Utility Lattice Program (GULP) is designed to perform a variety of tasks based on force field methods. The original code was written to facilitate the fitting of interatomic potentials to both energy surfaces and empirical data. However, it has expanded now to
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... The "Mulliken" AMMs up to the fourth order were calculated within the scheme developed by Saunders et al. [13] using the B3LYP, Perdew-Wang (PW91), and Perdew-BurkeErnzerhof (PBE) functionals with the 6-21G** basis set (for shortness, noted below basis set 3 or BS3) for all ALPOs, while the ATN and ATO structures were also considered at other levels as STO-3G (BS1), 3-21G (BS2), and 8-511G*(Al)/8-521G*(P)/8411G*(O) (BS4) for comparison. ... No EP convergence with the basis set was observed. ...
УЧЕБНОЕ ПОСОБИЕ ПО АНГЛИЙСКОМУ ЯЗЫКУ ДЛЯ СТУДЕНТОВ-ГЕОЛОГОВ 1 КУРСА ЧАСТЬ 1 Н.Г.КИТКОВА, Т.Ю.САФЬЯННИКОВА Рецензенты: Д.г.-м.н., профессор МГУ имени М.В.Ломоносова Н.В.Короновский К.ф.н., заведующая кафедрой иностранных языков РГГУ нефти и газа имени Губкина Е.Ю.Симакова Содержание Introductory Section A scientist Studies Science Section I. Meet the Sciences Unit I: What is Science? Unit II: Geology as a Science Unit III: Branches of Geology Unit IV: The Importance of being a Geologist Unit V: Revision
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Ссылки http://geol.msu.ru/obsh/uch_ch1.doc -- 1082.0 Кб -- 08.04.2016 Похожие документы
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