Part of LOM

This blog is part of web activities of the Laboratory of Organic Materials (LOM) of the Institute of Solid State Physics of the University of Latvia.

Monday, April 27, 2026

Opt=TS actually requires ModRedundant

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=TS
to
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 :)

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