crispy
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mretegan
Core-Level Spectroscopy Simulations in Python
At the moment only isotropic calculations are available...
The number of electrons is set to 10, but in this case, it should be 0.
The function that calculates the transition operators for an arbitrary polarization and k-vector has wrong prefactors. Isotropic spectra are correct, but the XMCD and XMLD are not. The correct function...
The truncated output from Cowan's RCN for Eu 4f7 electronic configuration: ``` ETOT= -21658.42787 -21658.42787 -21663.30022 -21663.30022 -21663.10600 -21663.10600 -21663.10600 4f7 5 -21663.1060 0 12.9967 1 8.1069 1 5.8191 1...
See this discussion on the Quanty forum: http://www.quanty.org/forum/data/2019/metal_3d_to_ligand_hybridization_in_td#discussion__section
For example, the correct intermediate electronic configurations for Fe3+ is 1s1-3d5, and not 1s1-3d6 as it is now.
The atomic parameters are calculated without the 4f electrons. This issue was reported by Travis Jones.
If the Quanty binary is not executable. ```python Traceback (most recent call last): File "/home/marius/crispy-0.7.3/lib/python3.8/site-packages/crispy/gui/quanty.py", line 1587, in runCalculation subprocess.call(command, stdout=f, stderr=f) File "/usr/lib/python3.8/subprocess.py", line 340, in call with Popen(*popenargs,...
Hi, I have done the XPS calculations using Crispy for Ru 1s, 2s, 3s, 3p, and other orbitals. But when I do the XPS calculation for Ru 3d, it is...
If enabled, always remove the calculation files, even when the user stops the run.