10
votes
Accepted
How can I find the parameters in a basis set?
Go to Basis Set Exchange and click on the elements in which you're interested, then click the basis set in which you're interested (in your question, you mentioned 6-31G) and then for "Format&...
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9
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Is there a benchmark paper that takes into account how often each molecule is studied?
I don't think any studies such as this are currently available, however I think they violate a general feeling I have about "benchmarking". Studies which do general benchmarks are designed ...
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6
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ASE convesion of Trajectory file to XDATCAR
By default ase.io.read only reads the last frame of the trajectory (an Atoms object), you need to specify the index argument to ...
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6
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ASE convesion of Trajectory file to XDATCAR
This should work, basically, one needs to put iterable of atoms as images.
So, using the trajectory reader should do the trick.
...
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6
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Accepted
The format and values provided by Basis Set Exchange
"I understood that first 6 lines show 6 orbital exponent values and 6 contraction coefficient values in 6-31; however, each line of next 3 and 1 parts has "one" orbital exponent value ...
- 28.8k
6
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How can I find the parameters in a basis set?
As Nike noted in his answer, Gaussian (and most gaussian orbital based electronic structure programs) does use fixed orbital exponents throughout a calculation. These are either from previously ...
- 14.1k
6
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Is there a benchmark paper that takes into account how often each molecule is studied?
I certainly see the value in having such a benchmark dataset.
If asked why such a dataset doesn't yet exist, I would say that it already takes an enormous amount of work to create things like the ...
- 28.8k
6
votes
Accepted
Citing a pseudopotential
Other answers are most welcome, but here I will outline the process through which I went to find a reference that you can cite for a hydrogen pseudopotential. Hopefully this will help you find ...
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5
votes
Accepted
Pharmaceutical solubility databases?
The largest dataset I've seen for molecular solubilities, both computed solvation energies and experimental solvation free energies and $\log S$ values is SolProp by the Green group, published as part ...
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5
votes
1T phase MoS2 CIF File
(A shift of a peak by $\Delta2\theta \approx 4^\circ$ in PXRD may be considered as quite a bit.)
For multiple years, there is a website in common by CCDC about the public entries in the CSD file (...
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5
votes
Accepted
How to alter the charge and multiplicity of a molecule in Gaussian?
In the dataset files for a given molecule, the charge and number of unpaired electrons for each species are stored in files .CHG1/...
- 14.1k
5
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The format and values provided by Basis Set Exchange
L is the name Pople used for this type of shell, but I like how the Gaussian format labels these functions (SP) as it makes it ...
- 14.1k
5
votes
How can I find the parameters in a basis set?
A few points to add to Nike and Tyberius' answers.
Literature basis sets $R_{nl}(r) =\sum_i {d_i^{nl}} \exp (-\alpha_{il} r^2) $ indeed have fixed exponents $\alpha_i$ and contraction coefficients $...
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4
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How can I find the parameters in a basis set?
If you are using the software Gaussian, gfinput can print out the basis set coefficients/exponents. For more information,
https://gaussian.com/gfinput/
One example ...
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4
votes
Is there a site to obtain or create membranes?
CHARMM-GUI
It is possible to create molecular systems with a membrane using CHARMM-GUI. There is also a tutorial available. The current version requires a registered user account but it is free for ...
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1
vote
List of properties of molecules categorized by the number of atoms?
CRC Handbook of Chemistry and Physics
The example you gave from NIST gives about 55 geometries for triatomic molecules. The CRC Handbook gives a plethora of properties for diatomics (just search &...
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