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grimme-lab
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xtb4stda
sTDA-xTB Hamiltonian for ground state
GNU Lesser General Public License v3.0
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Segmentation Fault Error in stda-xtb Calculations for Large Molecule
#16
Wilson-0419
opened
3 months ago
3
Will xtb4stda still support new elements?
#15
lihaoran-001
opened
1 year ago
2
Vibronic spectral calculation by sTDA-xTB?
#14
proexcuse
closed
2 years ago
1
Add build options for Windows
#13
shoubhikraj
closed
2 years ago
4
Calculation suddenly stops during sTD-DFT procedure, "matrix power impossible"
#12
brigreens
closed
2 years ago
2
Implement new solvents/solvation models that have been implemented in xTB
#11
shoubhikraj
opened
2 years ago
2
Adds missing `gfnver` argument for xbasis function.
#10
Zymergen-jvandezande
closed
3 years ago
4
add MACOS option for makefile
#9
shomikverma
opened
3 years ago
8
Allow dynamic compilation
#8
pierre-24
closed
4 years ago
4
Increase the size of xtb4stdahome
#7
pierre-24
closed
4 years ago
3
Crash on multiple machines
#6
RaphaelRobidas
closed
4 years ago
3
better build matrix for Travis CI
#5
awvwgk
closed
4 years ago
0
64 bit integer interface for MKL backend
#4
awvwgk
closed
4 years ago
0
MKL error with a large number of atoms
#3
pierre-24
closed
4 years ago
5
Use the "new" (?) xcontrol
#2
pierre-24
opened
4 years ago
2
Interface between sTDA and xTB
#1
ghutchis
closed
4 years ago
12