Atom specifications unexpectedly found in input stream.

“Well, where else were they supposed to appear?”

I was sent this error along with the previous question for a failed optimization. Apparently there is no answer in the internet (I quickly checked) so here it is:

Gaussian is confused about finding atomic coordinates because there is also a geom=check instruction placed in the route section, i.e., it was told to retrieve the atomic coordinates from a checkpoint and then it was given those atomic coordinates within the input so it doesn’t know what you mean and exits.

About joaquinbarroso

Theoretical chemist in his early forties, in love with life and deeply in love with his woman and children. I love science, baseball, literature, movies (perhaps even in that order). I'm passionate about food and lately wines have become a major hobby. In a nutshell I'm filled with regrets but also with hope, and that is called "living".

Posted on May 2, 2019, in Computational Chemistry, Gaussian, White papers and tagged , , , . Bookmark the permalink. Leave a comment.

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