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$\begingroup$ You are totally right! Pyscf does in fact pack the derivative according to your $D$. In my calculations I missed the product rule of the derivative... Thank you! $\endgroup$

MSchulz
– MSchulz

2025-06-18 09:01:36 +00:00
Commented Jun 18 at 9:01

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create code fences with backticks ` or tildes ~
```
like so
```
add language identifier to highlight code
```python
def function(foo):
print(foo)
```
put returns between paragraphs
for linebreak add 2 spaces at end
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indent code by 4 spaces
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quote by placing > at start of line
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MathJax equations $\sin^2 \theta$

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