... M. Checinski Used Tools Till now I tested some QM programs and visualization tools, and think that choosing the free available PC-Gamess/FireFly for calculation and MacMolPlt for visualization is a very good combination. ... CONTRL $SYSTEM $BASIS $DATA 1st row C1 O 8.0 H 1.0 H 1.0 $END example of a H2O geometry optimization SCFTYP=RHF RUNTYP=OPTIMIZE $END MWORDS=10 $END GBASIS=N21 NGAUSS=3 $END is reserved for a comment 0.0 0.0 0.0 1.0 1.0 0.0 -1.0 1.0 0.0 Output file Output file is often a big file...
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/en/docs/PCG-Tutorial-Usage.pdf -- 1018.2 Кб -- 28.10.2008 Похожие документы
Input Description 2-1 (5 December 2014) ********************************* * * * Section 2 - Input Description * * * ********************************* This section of the manual describes the input to GAMESS. The section is written in a reference, rather than tutorial fashion. However, there are frequent reminders that more information can be found on a particular input group, or type of calculation, in the 'Further Information' section of this manual. Numerous complete input files are shown in the 'Input
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Ссылки http://erg.biophys.msu.ru/~comcon1/qmdata/gamess-us-input-2014dec.pdf -- 1427.1 Кб -- 05.04.2015 Похожие документы
Contrib Mineral Petrol (2009) 157:573-592 DOI 10.1007/s00410-008-0353-6 OR IGINAL PAPER Diffusion of divalent cations in garnet : multi-couple experiments A. L. Perchuk Ж M. Burchard Ж H.-P. Schertl Ж W. V. Maresch Ж T. V. Gerya Ж H.-J. Bernhardt Ж O. Vidal ... A summary of garnet compositions studied so far in experimental runs and the diffusivity data obtained for the major divalent cations is given in Table 1 and Fig. ... The profile mainly depends on the concentration of the host garnet. ...
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Ссылки http://www.geol.msu.ru/deps/petro/Perchuk_publ/perchuk_CMP09.pdf -- 1187.6 Кб -- 15.02.2012 Похожие документы
... Atmospheric and Oceanic Boundary Layer Physics V. Lykossov 3.1 Introduction The globe of the earth is surrounded by a gaseous atmosphere which is always in motion. ... One of the most important problems is the parameterization of the turbulent uxes of momentum, latent and sensible heat at the sea surface. ... In the atmospheric surface layer, typically the lower 10 % of the boundary layer, the turbulent uxes of momentum, water vapor and sensible heat are nearly constant with height. ...