%Z-matrix Editor in Molden, click “US” and “Gaussian,” then save the %at a file this prevents Molden from rewriting the z-matrix. Be sure to use “molden -A ‘structure'” when looking %differences in the bond lengths, angles, and dihedrals directly from a %different levels of theory or different basis sets. %This program compares the z-matrices for multiple QC calculations using Let me know if you find errors or if you find ways to make it better. If you want to check it out or try it, I’ll post it below.
For instance, I remove the dihedrals that don’t really matter (some light atoms and some artificially inflated dihedral errors) and just look at the mean and standard deviation for different method/basis set combinations. Then I just throw those outputs into SigmaPlot or Excel ( ew!) or whatever and do the error analysis I want. It just imports the variables from a Molden z-matrix and takes the absolute difference in them, sorting my type. It’s not perfect, I’m pretty happy with it. It took me a while to get what I wanted out of Molden and make MatLab spit out the right set of numbers, but I finally got it to do what I wanted (I think). So I wrote a MatLab M-file that outputs the absolute differences in the bond lengths, angles, and dihedrals between two structures.
GAUSSIAN SOFTWARE REFERENCE HOW TO
But I couldn’t find one, and I wanted control over how to compare the structures (for instance, I wanted to be able to ignore the errors in the dihedrals for light atoms). Now, there’s probably already a program out there that will compare the optimized structures of quantum-chemistry calculations (e.g. Comparing gaussian structures at 12:53 am | sam | everyday science, software
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