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北京天演融智软件有限公司(科学软件网)前身是北京世纪天演科技有限公司,成立于2001年,专注为国内高校、科研院所和以研发为主的企事业单位提供科研软件和服务的国家。
能量梯度可以以指针的形式显示(图2);
不同的原子属性可以以标签的形式显示:Mulliken种群和电荷、自旋密度、价态;
键序(以标签的形式显示在结合物上);
分子轨道可视为等值面或彩色平面;
振动模式可以动画或以指针的形式(位移矢量)显示;
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The "Tools/Create input file/GAMESS-US…" menu item allows a section of GAMESS-US input file with non-standard basis sets to be obtained quickly. The sections $DATA, $ECP are created from descriptions of basis sets in text format, which can be obtained at PNNL's Basis Set Order Form webpage
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If the output file contains bonds between atoms, derived from population analysis (Mulliken or NBO), Chemcraft renders these bonds on the image of molecule, otherwise the bonds are identified automatically using the distance algorithm. If the checkbox "Show bond properties" is enabled for an individual element of the list, this is the evidence that the bonds have been read from the file for this geometry. For Gaussian computations, POP(NBO) must be specified in the input file for bonds to be printed in the output file. In GAMESS-US log files the bonds are usually printed; by default, only bonds with bond order not less than 0.25 are shown in the image (this value can be altered in "Tools/Preferences/Gamess").
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Different labels of various styles can be shown on atoms and bonds by double-clicking on them, as well as by using "View/Labels on atoms" menu items or buttons , and further. Chemcraft also allows additional labels and lines to be added to the picture of molecule from the "Auxiliary designations" panel, enabled by the button (at the bottom). For more detailed description, see Obtaining publication-ready pictures.
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