| 查看: 1491 | 回复: 1 | |||
涅磐BornFirn银虫 (正式写手)
|
[交流]
【求助】过渡态搜索问题！请指教
|
|
Message: Using user-supplied basis set file: basfile_v4.4 Warning: SYMDEC file generation reset to off Warning: Hessian file is not present for requested vibrational restart. Warning: dspp takes precedence over using symmetrized basis Warning: Existing Hessian file deleted. Message: No symmetry used in transition state runs Warning: at least C1 SYM file should be there for optgeom Warning: Message: Found reactant structure file Message: Found product structure file Message: Linear synchronous transit method Message: SCF converged Message: Reactant structure complete Message: SCF converged Message: Product structure complete Message: Commencing LST maximum bracketing Message: Commencing bracketing from reactant Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: Bracketing from reactant successful Message: Commencing maximum search Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: LST maximum found Message: Commencing conjugate gradient refinement Message: SCF converged Message: SCF converged Message: Commencing line minimization along search path Message: SCF converged Message: SCF converged Message: Line search successful Message: Commencing line minimization along search path Message: SCF converged Message: SCF converged Message: Line search successful Message: Commencing line minimization along search path Message: SCF converged Message: SCF converged Message: Line search successful Message: Commencing line minimization along search path Message: SCF converged Message: SCF converged Message: SCF converged Message: Line search successful Message: Commencing line minimization along search path Message: SCF converged Message: SCF converged Message: SCF converged Message: Line search successful Message: Transition state found Message: Entering vibrations section Message: DMol3 job finished successfully start frequency displacements Message: SCF converged Message: SCF converged Message: Line search successful Message: Commencing line minimization along search path Message: SCF converged Message: SCF converged Message: SCF converged Message: Line search successful Message: System may be falling off the ridge Message: QST cycle required Message: Transferring to QST routine Message: Quadratic synchronous transit method Message: Reactant structure complete Message: Product structure complete Message: Intermediate structure complete Message: SCF converged Message: Commencing maximum search Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: SCF converged Message: QST maximum found Message: Commencing conjugate gradient refinement Message: SCF converged Message: SCF converged Message: Commencing line minimization along search path Message: SCF converged Message: SCF converged Message: SCF converged Message: Line search successful Message: Commencing line minimization along search path Message: SCF converged Message: SCF converged Message: SCF converged Message: Line search successful Message: Commencing line minimization along search path Message: SCF converged 这是一个还在继续计算的过渡态Dmol输出文件，奇怪就是亮颜色 明明说过渡态已找到，进入频率计算，但是等几天后，后面的反馈信息竟然又开始搜索过渡态，没有计算频率。哪位能指导下？非常感谢！MS5.0 Dmol模块 |
回复此楼» 猜你喜欢
假如你的研究生提出不合理要求
已经有6人回复
-
对氯苯硼酸纯化
已经有3人回复
-
求助:我三月中下旬出站，青基依托单位怎么办？
已经有12人回复
-
不自信的我
已经有12人回复
-
所感
已经有4人回复
-
论文终于录用啦！满足毕业条件了
已经有28人回复
-
要不要辞职读博？
已经有7人回复
-
北核录用
已经有3人回复
-
实验室接单子
已经有3人回复
-
磺酰氟产物，毕不了业了！
已经有8人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- vasp计算过渡态问题
已经有13人回复
- 过渡态搜索前原子配对问题
已经有5人回复
- gaussian搜索过渡态
已经有3人回复
- Gaussian 03计算过渡态问题
已经有4人回复
- CASTEP过渡态搜索，过渡态能量低于反应物
已经有12人回复
- 过渡态搜索问题
已经有3人回复
- gaussian09 过渡态问题
已经有5人回复
- 【求助】高斯09 激发态过渡态问题
已经有9人回复
- 【求助】在gaussian过渡态优化计算出现的问题~请教高手~
已经有3人回复
- 【求助】DMol3过渡态搜索的相关问题
已经有6人回复
Joannaouc
木虫 (著名写手)
- 应助: 46 (小学生)
- 贵宾: 2.2
- 金币: 1686.5
- 散金: 894
- 红花: 10
- 帖子: 1262
- 在线: 266.1小时
- 虫号: 305787
- 注册: 2006-12-10
- 专业: 理论和计算化学
2楼2010-10-22 10:29:13