I am working with molecular dynamics in a nanotube but I need easy to use software to be able to homo lumo, molecular dynamics and also charge densities in a chemical doping, I am also looking in quantum chemistry books that define the stability of a bond at the quantum level If someone could guide me with an answer it would be helpful as I don't understand why the gold-carbon bond is not stable thanks
Diego Cortés-Arriagada
There are several free codes with ab-initio molecular dynamics, such as Gaussian16, and ORCA4. For bonding, you have standard analyses such as binding energy, formation energies, cohesive energies, atoms-in-molecules, natural bond orbitals.
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