在使用gaussian view导入计算时有geom=connectivity这个选项，不知道是做什么用的，也不知道会对结果产生...
写了geom=connectivity就会从输入文件末尾读取连接关系，所以末尾那一堆连接关系不能删，否则必报错。没写...
opt=Z-matrix 内坐标优化，冗余内坐标优化次数最短，内坐标次数最多。
各位大侠~我在优化计算一种不太稳定的中间物的时候,用geom=connectivity定义了一系列键的连接情况,但是优化的结果总是把我定义的那些键拆掉得到的更优化结果,但那不是我想要的啊...怎么办?
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具有反馈的启动-关闭型Geom~XG1(MAV)排队,hypergeom,geom error,geom text,geom connectivity,geom bar,in geom,upgeom,geomfromtext,ubuntu geom error 文档格式: .pdf 文档大小: 285.98K 文档页数: 6页 顶/踩数: 0/0 收藏人数: 0 评论次数:
GenConnectivityRecompute connectivity rather than using the information in the checkpoint file when using Geom=AllCheck.ZMConnectivityRead connectivity using the atom numbering specified in the Z-matrix (including dummy atoms). Bond orders involving dummy atoms are discarded....
These objects contain both the coordinates and all the connectivity information contained in the featurized files, but use far less disk space. Moreover, with RDKit you can generate your own 2D and 3D descriptors in a very straightforward way. The RDKit tutorial shows how to load the RDKit ...
(The SDO_INTERACTION type is described in Data Types Used for NFE Connectivity Rules.) Usage Notes This function is mainly used over a validated group of features that must be connected because of the requirement of a connectivity rule (see NFE Rules). To get this group of features, use ...
Explicitly provided connectivity. More... Public Member Functions inherited from geomDecomp geomDecomp (const word &derivedType, const dictionary &decompDict, int select=selectionType::DEFAULT) Construct for derived type name and decomposition dictionary. More... geomDecomp (const word &derivedType, ...