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涅磐BornFirn银虫 (正式写手)
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【求助】过渡态搜索问题！请指教
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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 |
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2楼2010-10-22 10:29:13