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Pull requests: grimme-lab/xtb

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Pull requests list

Fix reduced mass calculation bug Something isn't working driver: hessian Related to the numerical differentation driver
#1237 opened Mar 26, 2025 by marcelmbn Loading…
1
@marcelmbn
4
Update metaopt algorithm
#1233 opened Mar 25, 2025 by foxtran Loading…
1
Fix imaginary frequencies
#1210 opened Mar 5, 2025 by foxtran Loading…
1
3
Check all frequencies in detrotra
#1205 opened Feb 27, 2025 by foxtran Loading…
1
5
Speed-up hot path of GFN2 geometry optimization driver: optimization Related to the geometry optimization driver
#1178 opened Feb 5, 2025 by foxtran Loading… v6.7.2
27
add json output for tblite enhancement New feature or request
#985 opened Mar 7, 2024 by Albkat Loading…
1
2
Fix metadynamics switchon
#803 opened Apr 12, 2023 by susilehtola Loading…
1
1
Adds output of Hessians to xtb when acting as an external program for Gaussian 16
#363 opened Oct 5, 2020 by clavigne Loading…
1
10
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