# Tag Info

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&...
• 28.8k

### 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 ...

### 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 ...
• 1,353

### 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. ...
• 743
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

### 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

### 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
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 ...
• 28.8k
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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### 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 (...
• 1,459
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

### 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

### 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 \$...
• 14.6k

### 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 ...