Hello,
I am new to Gaussian software,
I calculated the strength of hydrogend bonding between the acetonitrile and Tertiary butanol during the geometrical optimization i could converge full the force constant but not the displacement and optimization completed on the basis of negligible forces? is is acceptable value ?
Item Value Threshold Converged?
Maximum Force 0.000003 0.000450 YES
RMS Force 0.000000 0.000300 YES
Maximum Displacement 0.306596 0.001800 NO
RMS Displacement 0.060453 0.001200 NO
Optimization completed on the basis of negligible forces.
Dear Vijaykumar Marakatti ,
Try to set another starting geometry (the placement of the reagents). It looks that the optimization algorithm failed due to the bad control parameters obtained.
Best regards,
Sergey
Vijaykumar Marakatti Optimization is said to be done when a molecule meets all the convergence criteria and displays no imaginary frequency. The simple way to rectify your problem is to re-optimize the molecule.
All the best!
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