Can i estimate the bond energy by running a single gaussian calculation of the fragments at very long separation (say, 40 angstroms) Or do i have to calculate each fragment without the other? The issue is the conect records, when you download the pdb from the rcsb, it by default, contains conect records (bond information), and the conect records essentially contains the indices of the atoms I guess the packmol is readjusting the indices number which messes up the bonding information and causing these weird bonds. 2 i'm working on a diatomic molecule and need to accurately describe its bond dissociation energy I plan to perform bsse correction (counterpoise or some other) for this molecule
While gaussian handles this in a single step, i'm struggling with how to carry out this correction in orca. I'm a little bit lost with nbo (natural bond orbital) analysis in gaussian I was told that pop=nbo in gaussian gives me the charges of atoms, but that the nbo program can give the composition of a. I understand that the carbon atoms are very close together, but this is a minimum working example meant to illustrate the issue I cannot change the atomic positions, as the actual problem requires keeping them fixed Also i want to ignore the bond vibrations, rotations, torsions etc
One big step forward is training machine learning algorithms on the output of dft calculations, given appropriately rich feature vectors that are insensitive to atom ordering (i.e That work even across graph isomorphism, given the covalent bond graph of a molecule) I'm studying hydrogen bonds in a water system The commonly accepted parameters are To analyze the hydrogen bonds, i plotted the number of hydrogen bond. I know that i learned in chemistry class that a bond is defined to be ionic if the electronegativity difference between the atoms is more then 1.7, half the electronegativity difference between the.
I want to reproduce the bond dissociation energy of the bh molecule as stated in the book 'molecular electronic structure theory' by helgaker et al, (chapter 8.3.1), using fci with 1 frozen core or.
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