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涅磐BornFirn銀蟲(chóng) (正式寫(xiě)手)
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[交流]
【求助】過(guò)渡態(tài)搜索問(wèn)題！請(qǐng)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(gè)還在繼續(xù)計(jì)算的過(guò)渡態(tài)Dmol輸出文件，奇怪就是亮顏色 明明說(shuō)過(guò)渡態(tài)已找到，進(jìn)入頻率計(jì)算，但是等幾天后，后面的反饋信息竟然又開(kāi)始搜索過(guò)渡態(tài)，沒(méi)有計(jì)算頻率。哪位能指導(dǎo)下？非常感謝！MS5.0 Dmol模塊 |
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Joannaouc
木蟲(chóng) (著名寫(xiě)手)
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2樓2010-10-22 10:29:13
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