I need optimization on Gaussian 16 using same xyz coordinates form ORCA output.
But in Gaussian i am not getting the same optimized geometry as in ORCA (structure changed). Which is reliable optimization? and how to fix Gaussian without error termination meggasge
Your question is incorrect. Take different versions of Gaussian and sometimes even different revisions and you will get slightly different results. And the problem is that you must be sure that all the convergence criteria in the two packages are the same (integral estimation accuracy, integration grid, scf accuracy, optimization accuracy, etc.). However, in the vast majority of cases, the differences are so insignificant that there is no difference in terms of structure.
However, to answer your question, you need to know for what purpose you are using two different software packages.
There will be a slight difference in the structure/coordinates of the final geometry when you optimize it using different software packages. The SCF of ORCA has some problems that might change the convergence criteria and might give you a different structure than that of Gaussian.
In principle, there should not be much difference in the structure given the same optimization parameters in two packages.
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