I am trying to scan the redundant coordinates by fixing the dihedral between the donor and acceptor molecule's aromatic rings. However, the wall time is exceeding every time in Gaussian. I am using GaussView for the same but cannot get the dihedral values. I am determining the rate constant based on Marcus Theory of electron transfer, and this is an essential step to calculate the coupling. Kindly let me know where I am missing the point and how I can determine which atoms to fix for a dihedral scan between 2 molecules ?
Hello, Drishti Awasthi
Do you want to scan the dihedral angle? For this, you have two or three options.
You can manually change the dihedral angles and compute your properties. This step is equivalent to a rigid scan calculation.
If you want to optimize your molecule by varying the dihedral angle but keeping it fixed in the optimization run, you will do a relaxed scan.
You can use GaussView's Redundant Coordinate Editor to do the above.
Here is the manual for GV; you might want to check from page 63: https://gaussian.com/wp-content/uploads/dl/gv6.pdf
You are welcome to ask questions. I hope the information helps.
Regards,
Dilawar
Thank you for your insights Dilawar Singh Sisodiya . I will try running this.
Hello Dilawar Singh Sisodiya ,
I tried running the relaxed scan, but there is always an error. Can I connect with you via mail to seek some help here? I could use some guidance right now.
Your help is highly appreciated. Thank you.
Regards,
Drishti
Hello, Drishti Awasthi
Yes, sure. I will share my email ID with you.
Regards,
Dilawar
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