I am performing TS calculation for a system using QST2 method. But repeatedly i am getting the error as ''Error in internal coordinate system.''
The last few lines of the output file are as:
Berny optimization
NTrRot= -1NTRed= 7NAtoms= 3NSkip= 4 IsLin=F
Error in internal coordinate system
Error termination via Lnk1e in /opt/g09/l103.exe
Dear Haamid,
Maybe there is some lack of one of the coordinates. You could try adding an extra coordinates tanking into account all different possible interactions. For example, if you see the image, an extra coordinate could be C-Cl but also the other H with Cl. That could solve if on of this interactions is not included automatically.
I hope it helps you,
Since Gaussian chooses the internal coordinates on its own (though You can change them using modredundant / addredundant) it sometimes simply makes a bad choice, which leads to convergence problems. This is particularly true for systems with a lot of flat (close to 180 degrees) angles. In such cases you can try modyfying substrates/products geometries in the qst2 or should either switch to opt=qst3 and make your own ts guess or just try opt=ts.
How can I solve
Error in internal coordinate system
Error termination via Lnk1e in /opt/g09/l103.exe
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