-
Hi,
Is there a built-in function which checks the stability of CASSCF calculation, like the (very useful) one for HF calcs?
I ran the same CASSCF calculation in both PySCF and Orca, and found t…
jshee updated
5 years ago
-
# How to Draw S-Curved Arrows Between Boxes / Rectangles | Alexander's Garden
When I was building the spatial “tool for thought”, Jade, one frequently requested feature was drawing arrows between blo…
-
Occasionally we observe some violation of energy conservation in results computed by FMMAX. We suspect that this is due to a suboptimal treatment of the scattering matrices. There are a few reports in…
-
As discussed in https://github.com/MDAnalysis/UserGuide/issues/105#issuecomment-695820315, an MD simulation of a protein-ligand complex would be useful for MDA tutorials etc...
I probably have quit…
-
As stated [here](http://www.cse.unsw.edu.au/~cs9414/15s1/tut/sol/wk04sol.html);
> There are 9 choices for the 1st move, 8 for the 2nd move, 7 for the 3rd move, etc., giving us an upper bound of 9! …
-
Applying in sequence two spin_sop operations gives a different result w.r.t. applying the spin_sop operation extracted from sop_tab, e.g. the table which constructs the map of composed symmetry operat…
-
Hi, I am impressed by your research ideas and achievements. I am a beginner and I have some questions:
1）how to divide fragments for organic molecules, such as heterocyclic compounds? According to th…
-
As part of BEP032 the issue of documenting implants popped up.
I've dealt with this in the past as part of opto-fMRI in animals, but originally decided against including that in BIDS since it seeme…
-
An error in registering boundary conditions should be fatal. I believe it used to be fatal, and has now become a warning. An error in applying boundary conditions usually indicates a severe inconsiste…
-
Hello, I am using libmsym's C interface to generate SALCs for wave function analysis. But when I tried to generate SALCs for D(2n)d (n >= 2) with example.c, the program will abort with error message: …
L1yuu updated
4 months ago