Error in TS calculation (CPHF failed to converge in LinEq2)?

14 January 2022 1 7K Report

During TS calculation (# opt=(calcfc,ts,noeigentest) freq=noraman ub3lyp/6-311++g(d,p) int=ultrafinegrid scf=xqc) got CPHF failed to converge in LinEq2 error. I had tried to optimize the intermediate which is fine but whenever I try to find TS but I got this error. Could anyone guide me on how to fix this issue? Thanks

Adnan Ali Khan

Can you share your input file? I will find out your error.

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