Hi dear scientists!
I am trying to find a transition state using QST2 and rob3ylp 6-31g(d,p)... Nevertheless, in all cases my run fails..
The next paragraph appear in my file.log:
"Old curvilinear step not converged, using linear step:
SCX= 1.10D+01 DXMaxT= 5.53-319 SCLim= 0.00D+00 Fact= 0.00D+00
RedCar/ORedCr failed for GTrans.
Error termination via Lnk1e in /usr/src/g09/l101.exe at Thu Feb 7 11:27:17 2019.
Job cpu time: 0 days 0 hours 46 minutes 40.2 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1"
First I was trying to add in the input file SCF=xqc, but this keyword do the run very slow... so, I decided to add SCF=fermi.
Nevertheless my run fails again!! :(
I am attaching the file.log if someone could help me to solve this problem.
Hugs!
With kind regards,
Julián Sánchez :))
The problem is that [1] the the two input geometries are not aligned and [2] sequence of atoms are different (e.g., in structure 1, 25th atom is Fe, whereas in structure 2, 25th atom is O). Atom labels should be exactly the same in all the guesses and there should be minimum deviation/geometries should be aligned.
Hi Julián Sánchez
Link 101 reads title and molecular specification. You should delete "geom=connectivity" in route section. This keyword usually do not required.
Best regards
The problem is that [1] the the two input geometries are not aligned and [2] sequence of atoms are different (e.g., in structure 1, 25th atom is Fe, whereas in structure 2, 25th atom is O). Atom labels should be exactly the same in all the guesses and there should be minimum deviation/geometries should be aligned.
Mr. Sánchez,
Try transition state analysis via BOMD or ADMP.
A lot of examples are shown here:
https://novapublishers.com/shop/protonation-properties-applications-and-effects/
Uttam nailed the issue. The atoms should be exactly in the same order in both input structures provided to QST2.
Uttam is right, also the set of keywords does not really looks healthy.
estmfc geom=connectivity temperature=343 scf=fermi
I would remove that all during initial search of transition state.
Locating transition state (TS) for transition metal system is quite difficult. You need to assume a proper input structure which is very close to the TS. Please use following keywords which will converge your system.
# opt=(calcfc,ts,noeigentest) freq rob3lyp/genecp scf=(fermi,xqc)
And use ecp basis set, i.e., LANL2DZ, for transition metal element!
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