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**Describe the issue**
Hi developer!
When read Hamiltonian after TranSIESTA calculation, I'am confused about some difference among Hamiltonian elements read by different methods. I hope you give…
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**Bug Description**
Working at converting my historical crypto transactions from Yahoo to the new method which forces all crypto transactions to be listed in USD. When entering the transactions, I en…
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Feature request for R2SCAN-3c. The Summary and Conclusions of the paper makes the case pretty well.
[https://doi.org/10.1063/5.0040021](https://doi.org/10.1063/5.0040021)
Requires D4, gCP and a tail…
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The def2 sets appear to be defined up to Lr (Z=103), but the current version only includes the sets up to Rn (Z=86).
Since the same ECPs are used also by the Grimme sets (#152 and #151), they can't…
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## Abstract
This is part of the general Futures and Options support that Rotki needs. Same applies for other exchanges that have options and futures.
Related to #1606
Exchange URL: https://om…
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Geom looks reasonable, and the calculation performed with the ghost atoms as *real* atoms goes just fine. Just this portion of the counterpoise-corrected intene goes off the rails.
I've tested in b…
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As the title says. The final error is reminiscent of #783 but in the end quite different in its causes.
```
File "", line 198, in _run_module_as_main
File "", line 88, in _run_code
File "/us…
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hello,
how can I ascertain the order of atomic orbital basis functions that `psi4` uses ?
e.g. for p orbital basis functions, what is the ordering of l's from -1 to +1? some programmes use l=0, …
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First of all: Thanks for this project. I am the developer of another python-based tool for downloading data from the "old" EMSL ([look4bas](https://github.com/mfherbst/look4bas)), which was mainly dri…