I am doing geometry optimization of molecule in excited state with frozen linear angle using GIC and I got error message which I never got before.
Route section:
%chk=S1-H-OMe-OMe-cis-trans-6-inv.chk
%mem=6GB
%nprocshared=4
# LC-wPBE/6-31+G(2d,p) TD=(singlet,root=1,nstates=8) fopt=(MaxStep=8) geom=(AddGIC,connectivity) scf=xqc Integral(Grid=SuperFineGrid)
Error message:
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 8 LETran= 154.
MaxDer out of range in HSEd.
Error termination via Lnk1e in /usr/local/g16-A.03/sse4/g16/l914.exe
Deas anyone understand what is the reason of the error?
The underlying reason is that no third order derivative of LC-wPBE functional is available in current version of Gaussian. TDDFT calculation itself needs second order derivative of a functional, thus TDDFT gradient requires third-order derivative. As suggested by Lorenzo Cupellini, you can change to other functionals, most functionals in Gaussian support third order derivative and thus can be employed in TDDFT optimization.
The underlying reason is that no third order derivative of LC-wPBE functional is available in current version of Gaussian. TDDFT calculation itself needs second order derivative of a functional, thus TDDFT gradient requires third-order derivative. As suggested by Lorenzo Cupellini, you can change to other functionals, most functionals in Gaussian support third order derivative and thus can be employed in TDDFT optimization.
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