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[求助]
【求助】Fukui计算N-1出错，报错提示是l502.exe 程序错误，不知何解，求帮助 已有1人参与
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下面是Gaussian 16W计算N-1的错误提示： >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB3LYP) = -2238.91833533 A.U. after 129 cycles NFock=128 Conv=0.63D-05 -V/T= 2.0027 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7622 S= 0.5061 <L.S>= 0.000000000000E+00 KE= 2.232928767735D+03 PE=-9.680804649940D+03 EE= 2.999733507121D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7622, after 0.7501 Convergence failure -- run terminated. Error termination via Lnk1e in D:\Gaussian\G16W\l502.exe at Sun Dec 03 00:08:53 2023. Job cpu time: 0 days 1 hours 2 minutes 50.0 seconds. Elapsed time: 0 days 1 hours 2 minutes 48.1 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 2 Scr= 1 --------------------------------------------------------------下面是N-1计算文件 %nprocs= 4 #P B3LYP/6-31G out=wfn nosymm Generated by Multiwfn 1 2 C 0.81196299 -0.48636098 1.28412087 C 0.46096379 -1.58778452 0.52276090 C 1.35012311 -2.09486858 -0.41421263 C 2.57561502 -1.48989488 -0.60743036 C 2.88496223 -0.37824313 0.13871623 C 2.03945868 0.12106262 1.09687931 S 4.47964142 0.41626011 -0.11419113 C 4.10350483 1.67920918 -1.39083594 C -0.89184329 -2.23964009 0.70313379 C -1.90815278 -1.71633615 -0.31422048 N -2.19525791 -0.32486286 -0.01634403 C -2.30632491 0.58938463 -0.98831083 C -2.72063547 1.97964153 -0.53493571 O -1.48390684 -1.92053811 1.97905053 C -3.19988254 -2.51942359 -0.23135184 F -4.11042214 -1.97082193 -1.14632547 O -2.07768640 0.39759134 -2.16411383 Cl -4.29330630 1.93930915 0.43380639 Cl -1.38120723 2.73570685 0.50465426 O 4.86942183 1.17190382 1.23135869 O 5.46049137 -0.66142410 -0.75508119 H 0.13025892 -0.11138114 2.01609448 H 1.09417804 -2.96694582 -0.98440470 H 3.29648442 -1.87894696 -1.29725847 H 2.35093543 0.95383468 1.69408491 H 5.02220237 2.20560854 -1.59598043 H 3.74912197 1.16448364 -2.26834164 H 3.35919059 2.34477962 -0.98631399 H -0.79290169 -3.31388299 0.58596224 H -1.51172395 -1.75963166 -1.31572830 H -2.40399449 -0.11133017 0.93646800 H -2.86558261 2.61435372 -1.38234283 H -0.98398786 -2.30158687 2.71348417 H -3.02796310 -3.55449734 -0.48874793 H -3.60821545 -2.44959360 0.76199562 ------------------------------------------------------------------------- N，与N+1都可以正常计算，只有N-1计算出错，求助各位大神 |
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paramecium86
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| https://muchong.com/t-14242735-1 见这个帖子中教程2.2节如何处理scf不收敛。偶然碰到不收敛很正常。其他两个收敛了 不代表N-1就一定能一次就收敛。适当加些关键词就可以解决。 |
2楼2023-12-03 23:35:05
