Questions tagged [binding-energy]
Questions related to the binding energy of a system, i.e., the amount of energy required to separate a particle from a system of particles or to disperse all the particles of the system, especially as it pertains to the atoms and ions bound together in crystals.
23 questions
2 votes
0 answers
31 views
Enumerating the multiplicities of fragment ions in mass spectrums
I plan to implement a tool in my program Chemcraft for computing the energies of chosen bonds in molecule. Currently Chemcraft can compute the energy of a molecule with semi-empirical method GFN (more ...
- 596
1 vote
0 answers
41 views
Obtaining unrealistically high values for slice energy of a crystal plane
I am trying to calculate the slab energy of the basal plane of an ice crystal. This energy is defined as 'the energy released when a slab of thickness d_hkl is formed', and is calculated by summing up ...
- 11
2 votes
0 answers
83 views
Siesta MD Nose: E_tot total Energy increase drift
I want to calculate binding energies/adsorption energies and therefore I did siesta simulations (Type: Nose (Ensemble: NVT), target Temperature: 300K, Nose mass 100, timestep 2fs). From the MDE-files ...
- 51
5 votes
0 answers
115 views
How does dimer and monomer zero point energy affect dissociation energy?
This paper by Xinchuan Huang et al. gives a calculation for the dissociation energy of a water dimer. The electronic dissociation energy (what they call $D_e$) is around 21 kJ/mol, and this is ...
- 1,332
6 votes
1 answer
648 views
Which is better for binding energies: DFT-D3 or RI-MP2?
I am trying to calculate the binding energy of a small molecule with an underlying surface. I have used B3LYP-D3BJ (as implemented in ORCA) at def2-TZVP basis set to optimize the geometry of the VdW ...
- 5,316
4 votes
1 answer
385 views
VASP with VDW dispersion corrections for a large system
I have been trying to find the binding energy of a water molecule with a crystalline silica slab and want to use vasp. whenever I try to use vasp for this purpose i get this error. Also, can someone ...
- 561
7 votes
1 answer
357 views
Spin-Orbit coupling effects in topological insulator Bi2Se3
I'm currently trying to understand this paper explaining the origin of band inversion in the topological insulator Bi2Se3. In Fig. 2 (see below) they explain by means of 4 steps how certain atomic (...
- 141
3 votes
0 answers
249 views
Is there a way to estimate the energy of desorption of an adsorbed molecule? [closed]
I'm studying the adsorption of several molecules in metal organic frameworks (MOFs) using both experimental and computational methods. Experimetally I can easily obtain the temperature at which a ...
- 463
8 votes
1 answer
183 views
Is the HOMO energy obtained from GW calculation always a value relative to the vacuum energy (-Ip)?
Aim: I want to obtain a reasonably accurate ionization energy (or work function in other terms) for a 2-dimensional periodic material using the GW theory. I'm using Quantum Espresso and Yambo. Doubt: ...
- 718
3 votes
1 answer
437 views
9 votes
1 answer
2k views
What do size-extensivity and size-consistency mean?
I have heard both terms in various lectures and books on quantum chemistry, however, I have not found a proper explanation of them. As I understand now, size consistency of a method means for example, ...
- 7,271
11 votes
2 answers
2k views
How to choose appropriate energy term in GROMACS MD simulation (Lennard-Jones or Coulomb)?
I was performing MD simulation for protein-ligand complex following GROMACS tutorial. I compared the energy of two ligands (S1 and S2) to a protein, using GROMACS LJ-SR (Lennard-Jones Short Range) ...
- 1,714
8 votes
0 answers
275 views
Apparent conservation of potential energy in NPT simulation?
I was examining a system with a problematic equilibration (more details given at the end, but probably unnecessary to answer the question), and came upon what is presumably a pretty basic conceptual ...
- 829
8 votes
1 answer
2k views
How can I find the binding energy for exciton (optical gap) with VASP?
What is the best way to find the binding energy for exciton using VASP? I have heard about the method of calculating it through the dielectric tensor with local ...
- 701
6 votes
0 answers
281 views
Unresolvable inconsistency between charge and multiplicity and orbital occupancies. Error while Distance Scan [closed]
I get the message mentioned in the title after a distance scan with a Gaussian calculation. I have bound a gold atom to a carbon in the pyridine ring and now pull this further and further out with a ...
- 896