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高斯报错，新手求指导 已有2人参与
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Sample Text 第一次发帖，新手也没有金币，只求各位能指导目前遇到的困难： 以前这个结构在同样DFT下用SDD和M062X都得到了过渡态，但是现在换混合基组就没办法得到过渡态了。不是跑错结构就是不收敛。差不多修改了20次。。。现在求各位达人帮助：以下是输入文件： %chk=ts3.chk %mem=4000MB %nprocshared=4 # opt=(ts, calcfc, maxcyc=400, noeigentest, maxstep=10) # freq scf=xqc # rb3lyp/genecp 0 1 C -0.73087000 0.63445300 2.23514300 C -2.38762600 -1.25151100 1.53072300 C -1.28913500 -0.10252300 1.00528500 O -0.36748100 -0.76323400 0.30320200 C -2.94187800 -1.87313900 0.31844500 C -3.78663400 -1.12091000 -0.49901900 C -2.35168000 -3.16339800 -0.14617000 C -3.13033600 1.01714200 -2.14433800 C -2.39604900 0.19085200 -1.11654300 N -1.96958300 0.78258400 0.03367900 O -2.87984800 1.70774300 0.56808800 C -2.35123300 3.04005100 0.43535200 Sn 1.48131500 -0.05541300 -0.07626700 Cl 2.11865500 -1.02773100 2.03719400 Cl 1.19366600 -1.43331600 -2.04793500 Cl 0.76795900 2.25804400 -0.20708000 Cl 3.78254900 0.50159600 -0.67668400 H -0.02638200 -0.08650600 2.66206100 H -0.12842000 1.48664300 1.88967800 H -1.73581000 -1.96516300 2.04430900 H -4.18034400 -1.58212900 -1.40195100 H -4.42256400 -0.35721100 -0.05969600 H -2.46057000 -3.92804400 0.63264900 H -1.27304500 -3.01822300 -0.29572300 H -2.80502800 -3.52821700 -1.07071400 H -2.41896200 1.72442500 -2.58689200 H -3.50361200 0.37791800 -2.94630900 H -3.96162400 1.57409800 -1.71055300 H -1.63064700 -0.47557600 -1.50590300 H -3.10272100 3.68468300 0.89517800 H -2.22659500 3.29899800 -0.62028100 H -1.39228100 3.13476900 0.94890700 H -1.42281600 0.93821800 2.99152700 H -3.08406000 -0.84437000 2.23427000 C O N Cl H 0 6-31+G(d,p) **** Sn 0 SDD **** 下面是报错信息 Linear equations converged to 1.416D-10 1.416D-09 after 16 iterations. 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. Search did not lower the energy significantly. Search did not lower the energy significantly. No lower point found -- run aborted. Error termination via Lnk1e in /home/sgl/g09/l508.exe at Sun Sep 23 08:18:07 2012. Job cpu time: 1 days 3 hours 36 minutes 33.8 seconds. File lengths (MBytes): RWF= 734 Int= 0 D2E= 0 Chk= 12 Scr= 1 还望各位不吝赐教。谢谢！ |
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3楼2012-09-24 16:32:23
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