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5

In the dataset files for a given molecule, the charge and number of unpaired electrons for each species are stored in files .CHG1/.CHG2 and .UHF1/.UHF2 respectively. On some computers, files starting with . are hidden by default. On Mac, you can display these in Finder by pressing <COMMAND><SHIFT>.. Looking at these for molecule 45 of the OROP ...


6

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 GMTKN dataset which you mentioned. Often this is an underappreciated amount of work, such that only the people that made the dataset really have an appreciation ...


9

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 more to highlight when a method is good, not which method is good. If I benchmark pbesol vs pbe and I find that pbesol works well for solids for example, this ...


6

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 references for other other elements, and to dig deeper on your own in cases where references for these types of things seem harder to find. I followed the URL in your ...


5

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 more explicit what is being described. Your overall description of the (GAMESS?) basis format is correct, but this use of two contraction coefficients is almost exclusively seen in the older Pople (x-yzG) and STO-nG basis sets. In ...


6

"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 and "two" contraction coefficient values. Why does one orbital have two coefficients?" When it becomes confusing to figure out what's going on in ...


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