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分类 共搜索到 4 个相关话题(最多显示前5000个) 作者 最后发表
量子化学 求助大神关于SCF不收敛（Convergence failure-run terminated）...
在Gaussion计算出现下面问题，求助大神怎么解决？Errorontotalpolarizationcharges=0.01305SCFDone:E(RB3LYP)=-1557.98733960A.U.after129cyclesNFock=128Conv=0.17D-04-V/T=2.0514...
 maoxiao 2024-09-11 03:12
硕博家园 GAUSSIAN 09 计算不收敛
1.852760C0.146840-0.0447602.346350计算结果是Convergencefailure-runterminated.ErrorterminationviaLnk1ein/opt/Gaussian.D01.Linda/g09/l502.exeatFriJul1418:16:54...
 506173258 2017-07-15 12:54
量子化学 Convergence failure-run terminated.
Convergencecriterionnotmet.SCFDone:E(RHF)=-687.566551517A.U.after601cyclesConvg=0.8378D-05-V/T=2.3661Convergencefailure-runterminated.ErrorterminationviaLnk1ein/share/apps/...
 chinasd.sl 2012-03-18 04:51
量子化学 【求助】IRC出错 Convergence failure-run terminated.
pirc=(maxpoints=25,calcfc)ub3lyp/6-31g(d,p)Convergencecriterionnotmet.SCFDone:E(UB+HF-LYP)=-1314.40865938A.U.after129cyclesConvg=0.2624D-01-V/T=1.8430S*2=0.0000KE=1....
 renxingye 2010-12-29 02:30