I am trying to optimize a Dizinc enzyme by using Gaussian 09 but keep getting New curvilinear step not converged. RedCar failed in NewRed. Please help me with the problem. Thanks in advance
Hello Henrique, yes I have. In most of the cases you'll get this error due to the bad initial structure. Or when 3 atoms atoms are angled in a straight line (180 degree). To solve this change the structure and hopefully you'll get it optimize.
Hello Gaurav Sharma
Please verify that your log file file reached the 4 yes's in first optimized state.
After that u get the redcar failed error means, I think u have convergence problem then I suggest you to use a different convergence criteria in the SCF. Try SCF=QC in your route section.
I hope this helps......
Thank you both. Fortunately, I have already solved that issue.
I performed a new optimization using a low theoretical level. Then, the resultant structure was used to perform the desired calculation again.
In this case, I optimized all the system using AMBER, then I re-set the QM/MM model and repeated the calculation.
I got this same kind of error. I used a very low basis set. But it is not possible for me to check the initial structure as it is having almost 10000 atoms in total. and the nan error is coming in MM region
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