| 查看: 1593 | 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
国社科系统bug了，是不是要放榜了？
已经有4人回复
-
申博发邮件
已经有6人回复
-
各位大神，目前国内有哪些比较好用的逆合成软件？
已经有7人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有3人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有3人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有3人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有3人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有4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
