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涅磐BornFirn銀蟲 (正式寫手)
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【求助】過渡態(tài)搜索問題！請指教
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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 這是一個還在繼續(xù)計算的過渡態(tài)Dmol輸出文件，奇怪就是亮顏色 明明說過渡態(tài)已找到，進入頻率計算，但是等幾天后，后面的反饋信息竟然又開始搜索過渡態(tài)，沒有計算頻率。哪位能指導下？非常感謝！MS5.0 Dmol模塊 |
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