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Many systems, especially those which contain transition metals and/or make use of ECP basis sets, are very difficult to converge. This problem is typically related with the improper quality of initial guess orbitals. ... You need to perform geometry optimization, hovewer, you cannot even force SCF to converge at the initial geometry! ... Could it be the case I can use these two sets of converged SCF orbitals of fragments to form better initial guess for the entire molecule? ...

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The TWikiAdminUser has been added to TWiki 4.2.0 to make it possible to login without needing to create a TWiki User, or to temporarily login as TWikiAdminUser using the password set in configure, and then log back out to the same User and Group as before. ... Login as the internal TWiki administrator: . internal admin login (use the username suggested and the password set in configure). ... a configure password (otherwise the Admin login is automatically disabled.) ...

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The making of tools for the development of computational models for the modeling of thermohydraulic processes in nuclear reactors with a liquid-metal heat carrier" . Osipov A.V. The problems related to the making of the system software for the computational code intended for the execution of thermohydraulic calculations of nuclear plants with a liquid-metal heat carrier are considered. ... The system (the constructor of calculation models) developed by the author is described. ...

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Prof. Stephen Duncombe New York University Mediated Imagination in a Digital Age Imagination is an essential human practice. ... Because we are in the middle of a media sea-change, moving from page to screen and broadcast to web, this seminar will pay special attention to how imagination is constituted and communities are imagined within and through our present digital age. ... How can imagination prefigure a new world instead of bolstering the old? ... RanciХre, The Politics of Aesthetics . ...

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ChangeLog for tanchiki # # Generated by Trac 0.12.5 # 04/11/16 23:01:56 Mon, 20 Dec 2010 08:36:35 GMT Peter Zotov <whitequark@тАж> [29:779e091fb740] * tanchiki/vector.py (modified) Make Vector.null back. ... Mon, 20 Dec 2010 08:03:20 GMT Peter Zotov <whitequark@тАж> [26:f0ff33fb578f] * tanchiki/ui.py (modified) Add UI GLWindow. ... Mon, 20 Dec 2010 05:36:38 GMT Peter Zotov <whitequark@тАж> [23:30862e995add] * tanchiki/vector.py (modified) Really add null vector. ...

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