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I've noticed whenever someone tries to explain this algorithm, they compare it with the process of solving a sudoku puzzle, so maybe rename the project (and therefore the algorithm) to:
Sudoku + (Wav…
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I am trying to run dmrgscf to get CASSCF with DMRG as the active space solver for 9 heavy atoms molecule. While running the code, I am facing several issues. One of which is related to "not finding sh…
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Hi everyone!
How to convert a PYSCF .chk file into a GAUSSIAN readable .chk file?
Thanks!
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**Describe the bug**
I ran multiple blocks of optimization
```
```
I got
```
grep vp *.opt.xml
NiO-fcc-S1-dmc.s004.opt.xml:
NiO-fcc-S1-dmc.s006.opt.xml:
NiO-fcc-S1-dmc.s007.opt.xml:
``…
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It's a work in progress, keep running into a series of null errors. Submitted results to new branch for examination and later adjustment.
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https://github.com/ThomasFKJorna/thesis-writing/blob/5f1acf2c13d516eabf341771a257f2f66d67c8a1/Chapters/III. Anyons/4. The Quantum Hall Effect (conflicted).md#L107
```markdown
- this resistivity line…
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Now consider what this means in a random potential with various peaks and troughs. We’ve drawn some contour lines of such a potential in the left-hand figure, with + denoting the local maxima of the p…
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I have several questions for using ABACUSv2.3.0:
- [x] 1. How can I calculate BSSE for molecular formation energy?
- [ ] 2. How can I calculate SOC effect?
- [x] 3. How can I print PDOS or P…
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Hi Jose,
This is an amazing package and I have made it a point to let all my collaborators know about it. Kudos for making such nicely constructed !! I have a couple of questions which are appended …
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### Expected behavior
Any custom gradient recipe executes without errors.
### Actual behavior
An indexing error is raised for a gate with the custom recipe of `[[-1e7, 1, 0], [1e7, 1, 0]]`.
…