[ADF-LIST] EDA analysis using MP2

Pooja Pooja pp720111 at student.nitw.ac.in
Thu Aug 12 06:55:51 CEST 2021

Dear Erik,
The sum of Electrostatic (∆Eelstat), Interaction (∆Eint), dispersion (∆Edisp),
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
Pauli Repulsion
Kinetic (Delta T^0): 0.160037 4.3548 100.42 420.18
Delta V^Pauli Coulomb: -0.10894 -2.9645 -68.36 -286.03
Delta V^Pauli Hybrid-X: -0.00539 -0.1467 -3.38 -14.15
Delta V^Pauli Hybrid-C: -0.00645 -0.1755 -4.05 -16.93
Delta V^Pauli HF-Exchange: -0.02111 -0.5744 -13.25 -55.42
- ------------------- -- --------- ---------- -----------
Total Pauli Repulsion: 0.018147 0.4938 11.39 47.65
(Total Pauli Repulsion =
Delta E^Pauli in BB paper)
Steric Interaction
Pauli Repulsion (Delta E^Pauli): 0.018147 0.4938 11.39 47.65
Electrostatic Interaction: -0.01082 -0.2945 -6.79 -28.42
(Electrostatic Interaction =
Delta V_elstat in the BB paper)
- ------------------- -- --------- ---------- -----------
Total Steric Interaction: 0.007324 0.1993 4.6 19.23
(Total Steric Interaction =
Delta E^0 in the BB paper)
Orbital Interactions
A: -0.00242 -0.0658 -1.52 -6.35
HF orbital correction: 0.001204 0.0328 0.76 3.16
- ------------------- -- --------- ---------- -----------
Total Orbital Interactions: -0.00122 -0.0331 -0.76 -3.19
Alternative Decomposition Orb.Int.
Kinetic: -0.21743 -5.9166 -136.44 -570.86
Coulomb: 0.198386 5.3983 124.49 520.86
XC+HF: 0.017829 0.4851 11.19 46.81
XC only: 0.005291 0.144 3.32 13.89
HF Orbital: 0.012537 0.3412 7.87 32.92
- ------------------- -- --------- ---------- -----------
Total Orbital Interactions: -0.00122 -0.0331 -0.76 -3.19
Residu (E=Steric+OrbInt+Res): 1.08E-07 0 0 0
post-SCF energies
XC+HF+MP2: 0.002701 0.0735 1.7 7.09
MP2 only: -0.01513 -0.4116 -9.49 -39.72
Dispersion Energy: -0.00799 -0.2174 -5.01 -20.98
Total Bonding Energy: -0.01701 -0.4628 -10.67 -44.66
Summary of Bonding Energy (energy t erms are taken from the energy
decomposition above)
=================================== ==== =================== =======
============== =======
Electrostatic Energy: -0.01082 -0.2945 -6.79 -28.42
Kinetic Energy: -0.05739 -1.5617 -36.01 -150.69
Coulomb (Steric+OrbInt) Energy: 0.089442 2.4338 56.13 234.83
XC Energy: -0.03024 -0.823 -18.98 -79.41
Dispersion Energy: -0.00799 -0.2174 -5.01 -20.98
- ------------------- -- --------- ---------- -----------
Total Bonding Energy: -0.01701 -0.4628 -10.67 -44.66



I don't understand the Coulomb, Kinetic and XC energy, how they are
calculated here. Kindly help me with this.
Thanking you
Regards
Pooja

On Wed, Aug 11, 2021 at 7:05 PM Erik van Lenthe <vanlenthe at scm.com> wrote:

> Dear Pooja,
>
> In ADF the MP2 energy is post-SCF calculated with Hartree-Fock (HF) during
> the SCF.
> Most energies in the EDA are HF energies.
> The Pauli repulsion, electrostatic interaction, orbital interactions are
> calculated at the HF level.
> The (post-SCF) MP2 bond energy is added as a difference between the MP2
> energy of the full complex minus the sum of the MP2 energies of the
> fragments.
>
> Best regards,
> Erik
> SCM
>
> Dear all,
>
> I performed Energy Decomposition Analysis (EDA) using MP2 level.
>
> I could not able to find suitable literature which helps me to understand
> how EDA is implemented on ADF using MP2 level.
>
> Kindly advise me of some literature/suggestions so I can understand the
> obtained output energies.
>
> Thank you
>
> Regards,
>
> Pooja
>
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