Actually I want the 3D picture generated from PES with proper range of bond length or bond angle? I have tried various times with taking two hydrogen bond (one is forming and the other is breaking simultaneously between two interacting species) specifying scan coordinate, step number, step size and initial value. But it generates surface excluding the minimum.
Dear Suvendu Paul
First you should do draw geometry in G09 and optimize it then go to redundant coordinate section and select dihedrals for minima and proper step size and angles. Use scan keyword and then you can get 3D profile.
For reference...
http://www.gaussian.com/g_tech/g_ur/k_scan.htm
http://faculty.ycp.edu/~jforesma/workshop/desflurane/desflurane.html
Dear Saisudhakar, Thanks for your response. Yes, I am trying it in Gaussian 09W.
Dear A. M. Verma,
Thanks for your response. My job is little different. I want to identify a intermolecular proton transfer. The system is like ...N + HSO4- ->...N-H + SO4--.
Now, I want to find the PES scan specifying the coordinates N-H and O-H with scan coordinate, specifying the initial value, step size, step number. But, all the time I don't get the minimum.
Please help if you can. Thanks again.
My problem is still a problem. I want more specific response from my friends.
Hi Suvendu
In that case you need to upload the input file. One can see and tell you exactly.
Dear Verma,
Thanks for your response. I will do the same as soon as possible. I hope then you help me with your valuable advice.
Dear Suvendu,
In case, if you need to know information (hydrogen bonding) about the product only then you may draw the structure of the product in ChemDraw, run energy minimization, save as .mole file, convert into a .xyz file and then run the program using B3LYP basic set. The .log file will have complete information. Hope so, it should work.
Dear Suvendu, follow this link.
http://sf.anu.edu.au/~vvv900/gaussian/ts/scanning-pes.html
The link has given detail explanation how to do Scan calculation. Again if you want to generate 3D picture according to my suggestion please take two scan at a time
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