irc向forward方向的分析正常结束,但是能量曲线并不是一直下降的趋势,中间出现一个鼓包,梯度曲线也如此,请大神看看这是什么原因造成的。谢谢 energy.jpg RMS.jpg回复此楼» 猜你喜欢数二英二,总分291分,求化工导师收走 已经有18人回复 化学调剂362分 已经有4人回复 物理化学论文润色/翻译怎么收费? 已经有222...
IRC方向的forward和reverse（客观事实），与反应方向（主观看法）无关，可以相同也可以相反，都是同一个...
IRC正常结束 前后各做了6个点 跟反应物和产物的结构类似 还需要再把 IRC路径 的 终点结构 继续分别...
为解决此问题,走IRC的时候可以用guess=read关键词,从优化过渡态的chk文件中读取最后的波函数(并且最好用forward和reverse关键词通过两个任务分别跑正向和逆向IRC),这样通常可以确保IRC任务所在的势能面和优化过渡态时相同。 用SMD溶剂模型时,也可能个别时候由于数值噪音问题出现IRC走几步就停了的现象。可将优化和走IR...
在IRC里可以用Reverse或Forward关键词让程序只往逆方向或者正方向一侧走IRC。经常有人问诸如怎么我写的是...
Web Messenger IRC, but modern Use your favourite IRC client or your existing bots. We contribute back to key IRC projects to help push them forward to how todays users expect an IM platform. Learn more Avatars, shared photos, emojis
Better, safer access to information and cross-organizational collaboration are the two technology initiatives propelling the IRC forward as it continues to serve the world's enormous population of distressed refugees. "Sadly, this is a growth business," says Fackler. As long as it is, the IRC ...
Better, safer access to information and cross-organizational collaboration are the two technology initiatives propelling the IRC forward as it continues to serve the world's enormous population of distressed refugees. "Sadly, this is a growth business," says Fackler. As long as it is, the IRC ...
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