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

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...

14 January 2022 7,452 1 View