Top new questions this week:
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I want to preface this by saying I am really new to computational chemistry and this kind of programming in general, but I am having real trouble figuring out how to use OpenBabel's ...
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The freely jointed chain model without excluded volume has the following gyration radius,
$$
\langle R_g^2 \rangle=\frac{1}{6}\frac{N+2}{N+1}Na^2
$$
where $N$ is the number of bonds and $a$ their ...
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I used PBE0 in my calculations using Quantum ESPRESSO . I have ran a scf calculation then I used Boltztrap by running the command btp2 -vv interpolate -m 3 ./ then <...
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I am currently trying to implement a GS2 (Gonzalez-Schlegel second order) IRC algorithm in a python code. I am following the original paper ref(1).
The main problem is in the constrained optimisation ...
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In a post from the Quantum Espresso mailing list, a user suggests adding k-points with weight zero to an SCF calculation as a workaround to allow bandstructure to be computed using a hybrid functional....
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When I run the command
mpirun -np 48 mdrun_mpi -deffnm md -v, the software works with no error, but it only runs as fast as when I'm using 1 CPU (the computer I'm ...
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I want to calculate the absorption spectra of molecules (and possibly ions) with TD-DFT.
I have used Gaussian in the past and, to my knowledge, the application of TD-DFT is implemented in this code. ...
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Greatest hits from previous weeks:
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Should the presence of a d block element in the unit cell mandate the need for performing spin-polarized calculations? I wanted to find out the DOS, PDOS, and the band structure. I'm new to DFT and I'...
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Almost anyone that has taken a Solid State Physics course will know, that any 3D crystal must be in one of the 14 Bravais lattices due to symmetry operations and space filling.
In 2015, a paper was ...
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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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Both Classical Monte Carlo (MC) and Classical Molecular Dynamics (MD) simulations are used to perform simulations of ensembles of molecules. These MC calculations are calculating thermodynamic ...
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I have seen in many presentations and publications, things like a human on a molecule (for example). What software can do this? It's for a presentation I'm doing.
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I have a general and maybe a little silly / funny question.
Why don't most CompChem or QuantumChem software have a GUI? SIESTA is trying with Simune as far as I know, but even proprietary software ...
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I use VESTA mostly for crystal structure visualizations.
What other options are available?
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Can you answer this question?
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Normally when we use PBE-GGA as an approximation we can determine the high symmetry points in x coordinate from the output file of bands.x calculation . But in the ...
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