Recently, I tried optimizing a transition state of rotation around a single bond – supposedly a simple task. However, Gaussian 16 gave me the following error:
#N wB97XD/Def2TZVP Opt=TS SCRF(Solvent=Chloroform) -------------------------------------------------- Opt=TS requires force constants or ModRedundant.
This can be solved (apparently) by changing
Opt=TSto
Opt=(TS,ModRedundant)and adding the desired dihedral definition in the additional input section after the geometry definition. Like this:
C 4.454656 2.343534 4.638545 5 6 7 8
Alas, I am still waiting for results to see if Gaussian did understand my directives :)