标题: oniom优化出错 [打印本页] 作者Author: Emma_Zzz 时间: 2019-4-15 22:41 标题: oniom优化出错 进行G09-oniom的优化计算，输入文件关键词如下：
# p oniom(b3lyp/6-31G*:amber=hardfirst) nosymm geom=connectivity iop(2/15=3) test opt=(quadmac,nomicro)
输出文件报错，
Error termination request processed by link 9999.
Error termination via Lnk1e in /opt/soft/g09/G09E/g09e/l9999.exe
查找资料，输入命令改为
# p oniom(b3lyp/6-31G*:amber=hardfirst) nosymm geom=connectivity iop(2/15=3) test opt=(MaxStep=5,NoTrustUpdate,Cartesian)
但出现如下报错信息
No microiterations with Cartesian or Z-matrix opts.
Error termination via Lnk1e in /opt/soft/g09/l1.exe
不知道怎么回事，请高手赐教！