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Scan vacationer calculated

if you have ever done a relaxed surface scan in orca trying to find some transition state or understanding the path of a reaction you may have noticed that sometimes it takes a very long time this is because in a relaxed surface scan you change a bond distance or a bond angle or a dihedral angle and for each step in the scan you have to do a geometry optimization if your molecule is small then it can be quite fast but if it's a big molecule that can take a very long time so in this video we're going to discuss some strategies to make this relaxed surface can finish before we get old so welcome to this orca tutorial this would be video number 14. so what we are seeing here is a metallocarol a cobalt coral with two apical pyridine ligands and what i wanted to study is the dissociation kinetics of one of these feeding ligands and possible replacement with water so i'm going to do a relaxed surface scan on the cobalt nitrogen distance so we can see here in the bottom left corner that the initial cobalt nitrogen distance is two angstrom and i would like to scan it until five angstrom so i'm going to move through the different trajectories of the relax surface scan that i perform and you can see that it basically finished and crashed at the cobalt nitrogen distance of 2.1 angstrom so this calculation basically crashed after some time far before reaching the objective and if we go to tools in chemcraft data summary show energy graph from multiple xyz file we can see here that the initial energy is around 55 kilocal per mole above the minimum and it takes a very long time and there are some jumps before we start to optimize and there are a lot of small jumps because the geometrical convergence in the orca program was set too tight and it was not finding the correct minimum geometry before going to the next step so this jump here probably happens on the second step of the relax surface scan when the distance was increased from 2 to 2.1 angstrom so basically the calculation crashed probably because of some conversions problem but the main problem is that it was taking too long and that makes it more likely that it will crash by not being able to convert some geometry or self-consistent field so here it is the input file we can see here that i'm using the keywords geom scan b is for bond length 0 is the number of the cobalt atom 80 is the number of the nitrogen atom from the period that i'm scanning and i'm going from two to five angstrom in 31 steps you have to put two ends one n is for scan and the other end is for geom this is what i wanted to do but then in the gem um field i...