CCL: ADF-Bond energy analysis query

Dear ADF user,

ADF is one of the rare quantum chemistry programs which allows a correct decomposition Bond Energy analysis, especially, for fragment-fragment calculations, i.e., for a special bond formation or like for metal-ligand interactions.
In ADF,bond energy decomposition analysis, is based on the transition-state method developped by Ziegler and Morokuma et al. and reveals to be a very useful theoretical tool for predicting and investigating frag-frag bonding interactions and their covalent or ionic character.

Within this scheme, the resulting total bonding energy or energy fragment ÎEfrag obtained from spin restricted or unrestricted calculations, can be decomposed mainly into two terms as follow:

ÎEfrag = Esteric + Eorb

where Esteric term is the steric interaction energy between the (RCp)3M metallic fragment and azine ligand and Eorb is the orbital (covalent) contribution to the metal-azine bond. The steric energy term (Esteric) is itself decomposed into a destabilizing term EPauli, the electronic repulsion due to the Pauli principle, and EES, the stabilizing electrostatic energy between the two fragments :

Esteric = EPauli + EES

However, it is important to remind the ADF users, that this energetic decomposition is not meaningful for a rigorous thermodynamic analysis (enthalpy-entropy parameters), but should be applied to compare the relative stability of the molecules or a specif bond formation.
to be continued...

2013/1/31 sonam bhatia sonamalerts^^^ <owner-chemistry,>

Sent to CCL by: "sonam Âbhatia" [sonamalerts|,|]
Dear all,

I am interested in performing Bond energy analysis by use of ADF. I got
Âwindows version installed in our lab but I am the only one in our
group using this software. As we purchased it recently and I am new to it
so learning its basics. I am not quite confident in performing bond energy
analysis by it. As I have performed Geometry optimization of Ph3=C=Ph3
system and in .out file in bond energy decomposition section:
E pauli repulsion
E steric interaction
E orbital interaction

above mentioned values comes.
I suppose interpretation of these values give us bond energy analysis.
Whether I am right?
1) But if suppose i have to do this analysis for particular no. of bonds
like in Ph3=C=Ph3 system for P=C only so how I will specify this?
2) Moreover have you used *occupation* keyword in adf which is used to
specify particular electronic state to individual atom.
3) if suppose for above system I have to give Âs2, p-sigma2, p-pie0
(perpendicular), p-pie0 (parallel) electronic configuration to carbon atom,
then how with the help of occupation keyword I can assign this electronic
4) While performing bonding analysis is it mandatory to give ETS-NOCV

Please help me in this regard.

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Pr. Lotfi Belkhiri
Directeur de Recherches -ÂGroupe de Chimie ThÃorique et ModÃlisation
Unità de Recherche CHEMS - Università Mentouri de Constantine
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