Subject: CPCM TS location

From: "zjwu" <[email-masked]>
Date: Wed, 23 Apr 2003 8:29:53 +0800

Dear members,

I am trying to locate the transition state using cpcm model. The initial structure is from gas phase optimized transition structure (with correct vibrational mode). The optimization at cpcm level fails by the following keywords

#b3lyp/6-31g(d,p) opt=(ts, readfc, noeigen) scrf=(cpcm,solvent=water)

Do anybody has experience in cpcm transition structure calculation?

Thanks a lot.

Best regards,

Zhijian Wu