[ADF-LIST] EDA analysis using MP2

[Pooja Pooja]

Thank you for the clarification
Regards
Pooja

On Thu, 12 Aug 2021, 3:18 pm Erik van Lenthe, <vanlenthe at scm.com> wrote:

> Dear Pooja,
>
> Note that you can also ask such questions to support at scm.com
>
> In eV the MP2 results:
>
>  0.6473 Pauli repulsion
> -0.3506 Electrostatic interaction
> -0.0270 Orbital interaction
>  0.0000 dispersion energy (no empirical dispersion correction included)
> -1.0986 MP2 only
> ---------------------------
> -0.8271 Sum of these energies
>
> -0.3506 Electrostatic interaction
> -2.3161 Kinetic Energy = 4.5673 Kinetic (Delta T^0) -6.8835 (Kinetic part orbital interaction)
>  3.3534 Coulomb (Steric+OrbInt) Energy = -3.0571 Delta V^Pauli Coulomb +6.4105 (Coulomb part orbital interaction)
> -1.5138 XC Energy = 0.0 Delta V^Pauli Hybrid-X +0.0 Delta V^Pauli Hybrid-C -0.8629 Delta V^Pauli HF-Exchange +0.4459 (XC+HF Orbital part orbital interaction) -1.0968 MP2 only
> ---------------------------
> -0.8271 Sum of these energies
>
>
> In eV the rev-DOD-BLYP-D4 results:
>
>  0.4938 Pauli repulsion
> -0.2945 Electrostatic interaction
> -0.0331 Orbital interaction
> -0.2174 dispersion energy
> -0.4116 MP2 only
> ---------------------------
> -0.4628 Sum of these energies
>
> -0.2945 Electrostatic interaction
> -1.5617 Kinetic Energy = 4.3548 Kinetic (Delta T^0) -5.9166 (Kinetic part orbital interaction)
>  2.4338 Coulomb (Steric+OrbInt) Energy = -2.9645 Delta V^Pauli Coulomb +5.3983 (Coulomb part orbital interaction)
> -0.8230 XC Energy = -0.1467 Delta V^Pauli Hybrid-X -0.1755 Delta V^Pauli Hybrid-C -0.5744 Delta V^Pauli HF-Exchange 0.4851 (XC+HF Orbital part orbital interaction) -0.4116 MP2 only
> -0.2174 dispersion energy
> ---------------------------
> -0.4628 Sum of these energies
>
>
> Best regards,
> Erik
> SCM
>
>
> Dear Erik,
> The sum of Electrostatic (∆Eelstat), Interaction (∆Eint), dispersion (∆E
> disp), orbital relaxation (∆Eorb) and Pauli repulsion energies (∆EPauli)
> gives us the total interaction energy.
>  But after adding these components of the total interaction energy, the
> result summed energy is not equal to the interaction energy which is in the
> output file.
> I'm giving you the output energy calculated using MP2, please explain to
> me where the energy component is coming from.
>
>
>
> hartree
> eV kcal/mol kJ/mol
>
> - ------------------- -- --------- ---------- -----------
> pauli hf:
> 0.008184
> 0.2227 5.14 21.49
> elstat hf:
> -0.03989
> -1.0856 -25.03 -104.74
>
>
>
>
>
>
>
> Pauli Repulsion
>
>
>
>
> Kinetic (Delta T^0): 0.167846
> 4.5673 105.32 440.68
> Delta V^Pauli Coulomb: -0.11235
> -3.0571 -70.5 -294.97
> Delta V^Pauli Hybrid-X: 0
> 0 0 0
> Delta V^Pauli Hybrid-C: 0
> 0 0 0
> Delta V^Pauli HF-Exchange: -0.03171
> -0.8629 -19.9 -83.26
>
> - ------------------- -- --------- ---------- -----------
> Total Pauli Repulsion: 0.023789
> 0.6473 14.93 62.46
> (Total Pauli Repulsion =
>
>
>
> Delta E^Pauli in BB paper)
>
>
>
>
>
>
>
>
>
>
> Steric Interaction
>
>
>
>
> Pauli Repulsion (Delta E^Pauli): 0.023789
> 0.6473 14.93 62.46
> Electrostatic Interaction: -0.01288
> -0.3506 -8.08 -33.83
> (Electrostatic Interaction =
>
>
>
> Delta V_elstat in the BB paper)
>
>
>
>
> - ------------------- -- --------- ---------- -----------
> Total Steric Interaction: 0.010904
> 0.2967 6.84 28.63
> (Total Steric Interaction =
>
>
>
> Delta E^0 in the BB paper)
>
>
>
>
>
>
>
>
>
>
> Orbital Interactions
>
>
>
>
> A:
> -0.00341
> -0.0928 -2.14 -8.96
> HF orbital correction: 0.002418
> 0.0658 1.52 6.35
>
> - ------------------- -- --------- ---------- -----------
> Total Orbital Interactions: -0.00099
> -0.027 -0.62 -2.61
>
>
>
>
>
>
>
> Alternative Decomposition Orb.Int.
>
>
> Kinetic:
> -0.25296
> -6.8835 -158.74 -664.15
> Coulomb:
> 0.235581
> 6.4105 147.83 618.52
> XC+HF:
> 0.016388
> 0.4459 10.28 43.03
> XC only:
> 0
> 0 0 0
> HF Orbital: 0.016388
> 0.4459 10.28 43.03
>
> - ------------------- -- --------- ---------- -----------
> Total Orbital Interactions: -0.00099
> -0.027 -0.62 -2.61
>
>
>
>
>
>
>
> Residu (E=Steric+OrbInt+Res): 1.3E-07
> 0 0 0
>
>
>
>
>
>
>
> post-SCF energies
>
>
>
>
> XC+HF+MP2: -0.02392
> -0.6509 -15.01 -62.8
> MP2 only: -0.04031
> -1.0968 -25.29 -105.83
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> Total Bonding Energy: -0.0304
> -0.8271 -19.07 -79.8
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> Summary of Bonding Energy (energy t erms are taken from the energy
> decomposition above)
> =================================== ==== =================== =======
> ============== =======
>
>
>
>
>
>
>
> Electrostatic Energy: -0.01288
> -0.3506 -8.08 -33.83
> Kinetic Energy: -0.08512
> -2.3161 -53.41 -223.47
> Coulomb (Steric+OrbInt) Energy: 0.123235
> 3.3534 77.33 323.55
> XC Energy: -0.05563
> -1.5138 -34.91 -146.05
>
> - ------------------- -- --------- ---------- -----------
> Total Bonding Energy: -0.0304
> -0.8271 -19.07 -79.8
>
>
>
> *also, I performed the same calculation using rev-DOD-BLYP-D4 same thing
> is happening.*
>
>
>
> hartree
> eV kcal/mol kJ/mol
>
> - ------------------- -- --------- ---------- -----------
> pauli hf:
> 0.003731
> 0.1015 2.34 9.8
> elstat hf:
> -0.02484
> -0.6759 -15.59 -65.21
>
>
>
>
>
>
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