Hello Sir ,I am a big fan of you. Will you create a tutorial based on K points & brillouin zone in CASTEP? It will be highly helpful for us like students.
I am working with metal complexes and besides the problems with the stability of the wave function I have problems with the value of S2A, in some cases, trying to calculate a doublet, I get a value of S2A=4.4... Stable=opt does not work to remove the spin contamination, any recommendations?
Spin contamination is the artificial mixing of different electronic states. 4.4 value is really unusual. I think S^2 eigenvalues for doublet should be around 0.75 Use can try these steps to solve this issue, (1) Use better basis set-like def2-TZVP, etc. (2)Use hybrid functional instead of pure functional (3) Add spin correction using unrestricted Kohn-Sham methods or try open-shell Kohn-Sham method (4) If it still persists, it may be an issue with the single reference method, in such cases, you can try multi-reference methods such as CASSCF. Also, try these keywords. SCF=QC SCF=XQC SCF=NoVarAcc
hi there! a question: my last output from Gaussian are .log and .chk , so if i don't save .chk file (in other words if i lose .chk file) can i still do all my calculation only by having the .log file? thanks
