Hello everyone, I am studying the fascinating carbon(0) compounds and thought of exploring their bonding situation. I used ADF software for that purpose and did EDA-NOCV calculation for carbon(0) compounds. While carrying out the calculation considering a shared bonding situation I get NOCV pairs of equal eigen values, but when I consider it as an donor acceptor bonded system, the eigen values of the NOCV pairs are unequal.
After doing some research I came to know, that I need to specify the two lone pairs at the carbon atom using the occupation keyword and mentioning the two lone pairs as A1 and B1 under the occupation heading. But this leads to an error saying "unrecognized symbol 'a1' in the input line".
Thus, I kindly request for a example related to EDA-NOCV of carbon(0) compounds or how to specify the population of the carbon atom in the script. This will be of great help to me. Thank You.
Best regards
Mudit
Hello everyone, I just wish to add that the keyword "Irrepoccupation" works well with defining the occupancy at the carbon atom. But for some reason I am not getting equal eigen values for the NOCV pairs. Moreover I am also wondering, what if the symmetry of the carbon(0) complex is not C2V. In this case how will I define the occupation of the carbon atom.I hope, from this point I can get some help. Thank you.
Best wishes
Mudit
@T. P M Goumans , I kindly request you to give some insight in this regard. Thank you Sir for your kind attention.
Best regards
Mudit
Since I am constantly trying to solve the problem, I have found out that using the following keyword,
IrrepOccupations
A 6
subend
end
: gave me equal energies for the NOCV pairs. Moreover, the symmetry was set to auto and core to none. I will keep posting any further updates on this topic. Meanwhile, I shall be very thankful for any suggestion or help in this topic. Thank you.
Best wishes
Mudit