[ADF-LIST] EDA analysis using MP2

Erik van Lenthe vanlenthe at scm.com
Thu Aug 12 11:02:50 CEST 2021

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 (∆E_elstat ), Interaction (∆E_int ), 
> dispersion (∆E_disp ), orbital relaxation (∆E_orb ) and Pauli 
> repulsion energies (∆E_Pauli ) 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 
> <mailto: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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>
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