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IRC
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| gaussian中做IRC扫描用的是什么方法 |
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yongleli
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cj陈娇: 金币+3 2013-03-20 16:44:57
感谢参与，应助指数 +1
cj陈娇: 金币+3 2013-03-20 16:44:57
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This calculation type keyword requests that a reaction path be followed by integrating the intrinsic reaction coordinate [Fukui81, Hratchian05a]. The initial geometry (given in the molecule specification section) is that of the transition state, and the path can be followed in one or both directions from that point. The forward direction is defined as the direction the transition vector is pointing when the largest component of the transition vector (“phase”) is positive; it can be defined explicitly using the Phase option. By default, both reaction path directions are followed. Gaussian 09 uses a new algorithm [Hratchian04a, Hratchian05a, Hratchian05b] for computing points on the reaction path which is much more efficient than the one used in earlier program versions. See the discussion of the HPC option below. 请到gaussian官方网站上查询上一段中提到的文献。 |
2楼2013-03-20 00:54:11