Hello, I am trying to calculate the AIM bond orders with Gaussian 09 with the route section:
# rb3lyp/6-311g(d,p) scrf=check guess=tcheck genchk geom=allcheck
aim=bondorders
but the output ends with:
WARNING: RMS ERROR HAS INCREASED
NEWTON STEP FAILED FOR SURFACE SHEET 3
Adjunto los archivos .log y .gjf
That is, the calculation does not end correctly. How can I solve this? Thank you.
I attach the .log and .gjf files
Mr. Gora,
You should add AIM=(all,charges) to the route section.
Hello Bojidarka B. Ivanova, I have changed the entry by:
# rb3lyp/6-311g(d,p) scrf=check guess=tcheck genchk geom=allcheck aim=(all,charges)
But the output ends with:
25 attractors - 26 bond point(s) + 2 ring point(s) - 0 cage point(s) = 1
WARNING: RMS ERROR HAS INCREASED
WARNING: RMS ERROR HAS INCREASED
WARNING: RMS ERROR HAS INCREASED
WARNING: RMS ERROR HAS INCREASED
NEWTON STEP FAILED FOR SURFACE SHEET 3
Error termination via Lnk1e in C:\G09W\l609.exe
What is the problem? Thank you for your help.
I attach the .log and .gjf files
Once I have found this problem and can't solve. You may calculate AIM bond order using different freely available program e.g., XAIM. Only you have to generate the wavefunction file using gaussian and with this wfn file bond orders can be calculated.
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