Top new questions this week:
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I am currently working on writing a Hartree Fock program in C++, currently using the STO-3G basis set. My program works well for the restricted case, but I am running into some issues with the ...
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I am using pyscf Hartree-Fock method to calculate total energy for a conventional unit cell of carbon diamond using one of the example scripts that the developers made. The script outputs the ...
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I have to calculate the formation energy of a material, where I need the total energy of O, F, Cl, Br, S, Se, Te. I checked on the material project for their gaseous form but there are a lot of phase ...
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When dealing with quantum chemistry, many times a problem that one has to deal with it spin contamination. In many cases, ROKS is used instead of UDFT to avoid this problem.
Theoretically, when ...
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I am trying to calculate the electron-phonon coupling for a given structure (BaO2). I have downloaded the cif file and produced the scf.in file, as shown below, I have used pw.x to run this and ...
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I am venturing into the exciting world of molecular quantum dynamics. MCTDH is my tool for the task. I've done some of the tutorials in the manual and, with the knowledge I have acquired, have begun ...
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I would need fhi-aims supporting elements up to Z=120.
Looking into the directory fhi-aims.240507/species_defaults I see support only up to Z=102.
There is, however, the fhi-aims.240507/...
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Greatest hits from previous weeks:
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Which software package(s) can be used to visualize the trajectory of VASP MD simulation?
VMD claims that there is a plugin to read the VASP output, while in the last version for Linux, I did not find ...
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I am working on a QSAR project where the 3D structural descriptors are an input to a machine learning model. I am generating the descriptors using the python Mordred API (which uses rdkit).
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A lot of references say that the Dirac cone in graphene is protected by inversion and time-reversal symmetries. How can one understand this statement? How can one show explicitly that the gapless ...
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Computational modeling has become a mainstay in chemistry, materials science and physics. However, the methods that are typically employed are already decades old: for instance, the B3LYP and PBE ...
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The following figure is the electron localization function (ELF) for monolayer LaBr$_2$.
The ELF is calculated to reflect the bonding character in SL LaBr$_2$. As shown in the figure, ELF shows two ...
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Band inversion is a key ingredient of a topologically nontrivial material$^1$. What is band inversion? How to recognize it in a band structure? What conclusions can I infer if I observe band inversion ...
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I am currently studying the UV-visible spectrum of ethylene using GAUSSIAN-09. I optimized the ground state(# opt b3lyp/6-31g geom=connectivity) then used the ...
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Can you answer these questions?
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I have been interested in learning more about perturbation theory and came across this resource https://bohr.physics.berkeley.edu/classes/221/1112/notes/helium.pdf.
Where it goes through the first ...
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I have the xyz coordinates for multiple oxidized Pt nanoparticles (~ 2.5 nm diameter) at different oxygen content.
I would like to find the closest oxide phase match (PtO, PtO2, Pt3O6...). I think a ...
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i hope you all are good
any one who share me CIF file of activated carbon*emphasized text
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