xtb4stda
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grimme-lab
sTDA-xTB Hamiltonian for ground state
**Is your feature request related to a problem? Please describe.** Is this project still being updated? **Describe the solution you'd like** I wish xtb4stda could include lanthanides.
**Is your feature request related to a problem? Please describe.** It seems to me that the xtb4stda development has almost stopped, even though the original xTB program has received multiple...
stda recently added macos option for makefiles, so I was wondering if xtb4stda could also be similarly updated. I attempted to edit the makerules and makeconfig files but was unsuccessful...
**Describe the bug** I can imagine some of the reason that lead to the separation of `xtb` and `xtb4stda`, but it seems that the later still use the "old" input...
**Describe the bug** I am currently performing stda-xtb calculations on a large molecule consisting of 875 atoms using xTB version [insert version here]. During the computation, I encountered a segmentation...
When i try to compile the 64bits version: "Adjust the make build by changing -lmkl_intel_lp64 to -lmkl_intel_il64" the compilation is successfully. But when i try to run it gives rise...
