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求救：DMOL找过渡态总出现距离太小问题
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DMOL找过渡态总出现距离太小问题，调节两原子之间的距离后，依旧出错。敬请各位指点！先感谢诸位了！ 输出文件如下： RMS gradient after line minimization : 0.002535 RMS displacement after line minimization : 0.0300 Energy before line minimization : -6.2012097 Ha Energy after line minimization : -6.2014280 Ha Energy difference : 0.000218 Ha Cumulative number of energy/gradient calls : 249 Projection along local tangent at maximum : 0.058862 Message: System may be falling off the ridge QST cycle : 1 CG step : 24 Maximum number of QST cycles : 5 Maximum number of conjugate gradient steps : 92 Cumulative number of energy/gradient calls : 249 TS Search Status: Type, Search #, reaction coord, Energy CG 1 0.272547 -6.20142795 Message: New maximization cycle required TS Search Status: Type, Search #, reaction coord, Energy QST 2 0.272547 -6.20142795 Warning: distance atom 32 to atom 33 = 0.99703 au (1 au = 0.5291 Angstrom) Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart TS Search Status: Type, Search #, reaction coord, Energy QST 2 0.338623 0.00000000 TS Search Status: Type, Search #, reaction coord, Energy QST 2 1.000000 0.00000000 Message: DMol3 job failed Error: DMol3 exiting [ Last edited by lingchiyu on 2008-9-4 at 09:03 ] |
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2楼2008-09-04 15:05:08