Comments (2)
This is a problem with TD-DFT itself. When doing such calculation it takes (A-B)^1/2, if you have very small gaps, you have negative values in A-B and thus TD-DFT complex roots that cannot be handle by stda. To avoid this, the only solution is to use TDA unfortunately.
from xtb4stda.
Sometime increasing the energy threshold solves the problem with the -e option higher than the default 7 eV one. But I test it here and it does nothing.
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Related Issues (9)
- Interface between sTDA and xTB HOT 12
- Use the "new" (?) xcontrol HOT 2
- MKL error with a large number of atoms HOT 5
- Crash on multiple machines HOT 3
- add MACOS option for makefile HOT 8
- Implement new solvents/solvation models that have been implemented in xTB HOT 2
- Vibronic spectral calculation by sTDA-xTB? HOT 1
- Will xtb4stda still support new elements? HOT 2
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