标题: 环丁烯开环柔性扫描最后两步失败 [打印本页] 作者Author: Wangaiping 时间: 2023-10-12 16:40 标题: 环丁烯开环柔性扫描最后两步失败 请教一下老师, 我在做环丁烯开环柔性扫描时 ,最后两步老是死掉,
扫描的8,3,1,5 二面角, 关键词
#p opt=modredundant b3lyp/6-31g(d), 结构坐标末尾空一行D 8 3 1 5 S 18 10.000000, 已经扫描了16步,结果报错
报错信息 New curvilinear step not converged.
Error imposing constraints
Error termination via Lnk1e in D:\G16W\l103.exe
输入文件：
%chk=F:\Gaussian example\SCN-C4H6-B3LYPG-31GD1.chk
#p opt=modredundant b3lyp/6-31g(d)
Title Card Required
0 1
C 0.00000000 0.00000000 0.00000000
H 0.00000000 0.00000000 1.08720472
C 0.97016453 0.00000000 -0.92486887
H 2.05615573 0.00022437 -0.87349555
C -1.12910807 0.00029033 -1.01580667
H -1.77087621 -0.88938532 -1.02140588
H -1.77016279 0.89064959 -1.02126627
C 0.00906497 0.00029034 -2.10095527
H 0.03426180 -0.88986217 -2.74199093
H 0.03407353 0.89014793 -2.74223118