Top new questions this week:
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I am evaluating the atomic charge of an IP system and comparing with a DFT system by using three different charge analysis methods (Mulliken, Bader, Qeq).
I wonder what are the differences between the ...
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This is my first time here and I think you can help me.
I would like to try (just for fun) to create a new DFT functional starting from experimental data. Do you have any manual, procedure or ...
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I'm trying to simulate a graphene flake with its edge C atoms saturated by H atoms, in a temperature ramp from 300 K to 1600 K, using LAMMPS and the AIREBO potential proposed by Stuart et al. in 2000.
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I'm currently trying to surface reaction of small molecules on metal oxides in VASP. Several papers I've read have approached surface energy calculations in a variety of ways. I first began looking at ...
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Gaussian cubegen and surface generators in Gaussview seem to only allow to map the ESP on SCF densities. I used G16 for the ESP generation. I would like to plot it on the solvent accessible surface. ...
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I completed an ab initio molecular dynamic (AIMD) simulation in VASP for a hypothetical material. The simulation was done for 5ps with 1fs steps and the temperature was set to 300K using Nosé–Hoover ...
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I did this in VASP but I guess this would be the case for any program. I have a structure that has a cubic conventional cell (a = 9.86 A). I found the primitive cell (a=b=c=6.97, alpha=90, beta=60, ...
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Can you answer these questions?
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I am doing a CCSD(T) geometry optimization on a series of molecules. One of the geometry optimizations took about 2 weeks even though an analogous molecule with the same number of basis functions took ...
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I have been assigned a project on the generation of a force-field of Al (aluminum) for a LAMMPS potential.
I have no idea how to proceed and what to do next. Can anyone please let me know how should I ...
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I am currently designing a toy model to calculate an interatomic potential (for an infinite repeating lattice) this toy model needs to scale and perform better than DFT simulations. But sadly I have ...
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