用TDDFT方法, 优化激发态的过渡态, 应该怎么样输入命令. 只用OPT=TS 是不是不够?
原输入文件如下:
# b3lyp/6-311++g** Opt=TS td(Singlets,NStates=1,Root=1) test
------------------------------------------------------------
Opt=TS requires force constants or ModRedundant.
Error termination via Lnk1e in /share/apps/opt/g09/g09_em64t/g09/l1.exe at Thu Mar 3 22:24:54 2011.
# opt # b3lyp/6-311++g** Opt=(ts,calcfc) td(Singlets,NStates=1,Root=1)
----------------------------------------------------------------------
No Opt=TS with this optimization algorithm.
Error termination via Lnk1e in /share/apps/opt/g09/g09_em64t/g09/l1.exe at Fri Mar 4 16:20:20 2011.
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