-
Hello! Thanks for wonderful works!
I want to make a CCSD calculation's molden file.
I looked at example/tools/02-molden.py, but it only had an example for RHF.
I wonder if there are any cha…
-
Stuart,
It took me more than a month to find why moving window crashed my code. Looks like this was not caused by any my additions.
If in Makefile i use the option DEFINES += $(D)PER_PARTICLE_CHA…
-
As far as I understand, GauXC currently operates by evaluating the electron density on the grid from the density matrix
$$ n({\bf r}) = \sum_{\mu \nu} P_{\mu \nu} \chi_\mu({\bf r}) \chi_\nu ({\bf r…
-
### What happened?
Radius = 5 units (100px), Attentuation = 0:
![image](https://user-images.githubusercontent.com/31905376/216728827-e3e8436c-be16-4418-a104-4e4070aa06d4.png)
The density is pro…
-
Hi,
I tried to use Argon gas in my simulation. While the dirve pulse going through the Argon gas, the Argon gas should be ionized. However the gas was not ionized. I tried to find the reason but …
-
Related to #128
Radas also gives the (mean charge) curve. In a hot, strongly-seeded SOL, a non-negligible fraction of electrons in the SOL will be associated with the impurity (c_z * = fraction of…
-
Hello, im a undergrad student and i currently try to reproduce the plots of fig. 2A and 3A (DM21 paper) with pyscf. Im new to pyscf so i don't have that much experience and i would be very glad if som…
-
Here is a list of issues of the current version of the property file generated by ORCA v5 (as of 5.0.3):
Important:
- [ ] If the spin is zero, no hyperfine tensors should be stored in the property…
-
-
In `load_local_species` of cgyro there's an assumption that the are electron temperature and density values to normalise to
> ~/.local/lib/python3.8/site-packages/pyrokinetics/cgyro.py in load_loca…
d7919 updated
2 years ago