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【求助】关于激发态优化
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输入文件，想要优化的分子是溴代的联苯醚，下面是输入文件，后面是出错信息，不知道问题出在哪里，应该怎么调节，换过好几种guess方法，也还是不能收敛，用于做该优化初始构型的是在基态下优化好的某一构型 # opt cis=(singlets,nstates=6,root=1)/6-31+g(d) guess=core geom=connectivity scf=qc Search did not lower the energy significantly. No lower point found -- try reversing direction. Search did not lower the energy significantly. No lower point found -- switch to scaled steepest descent. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.000 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.025 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.050 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.075 failed. Search did not lower the energy significantly. No lower point found -- switch to steepest descent. Search did not lower the energy significantly. No lower point found -- run aborted. Error termination via Lnk1e in /home/tanxh/g03/l508.exe at Sun Jun 1 23:54:53 2008. Job cpu time: 0 days 8 hours 8 minutes 30.4 seconds. File lengths (MBytes): RWF= 15766 Int= 0 D2E= 0 Chk= 40 Scr= 1 |
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