标题: 高价碘的势能面扫描报错 [打印本页] 作者Author: bmj 时间: 2025-5-21 21:51 标题: 高价碘的势能面扫描报错 想对高价碘进行热分解计算，在结构优化成功后进行势能面扫描，出现了l101的报错，报错信息为The following ModRedundant input section has been read: Unrecognized coordinate type "I",是I不在ModRedundant的适用范围吗
%chk=sm.chk
%nprocshared=30
%mem=30GB
# opt=(modredundant,maxcycle=200,gdiis) 6-311g(d,p) iop(1/7=1200) m062x/genecp
Title Card Required
0 1
C -1.58283100 0.48365900 0.00828000
C -0.70439700 -0.58588000 0.08947500
C -1.10036600 -1.91271100 0.06203900
C -2.46761000 -2.16259800 -0.06234900
C -3.37807300 -1.10702700 -0.15136500
C -2.94365500 0.21591000 -0.11493400
C -1.02924600 1.88322500 0.07370000
H -0.37145900 -2.70779700 0.14191400
H -2.82144200 -3.18619400 -0.08779300
H -4.43572900 -1.32127100 -0.24670800
H -3.63169900 1.04978100 -0.17842800
O 0.29576400 1.90471200 0.21707500
O -1.72705900 2.86388000 0.02606300
O 1.89950600 -1.86899700 0.29357800
H 2.15849100 -2.13697100 -0.60062800
I 1.31838700 0.04533200 0.17705900
O 1.83984200 0.22695100 -1.51691000