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13 Open 21 Closed
13 Open 21 Closed
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Issues list

QDESCP Pyramidalization alpha missing enhancement New feature or request
#217 opened Dec 17, 2024 by akalikadien
@jvalegre
QPREP_data.dat file overwriting
#192 opened Apr 12, 2024 by hklem
QCORR improvement- ignoring spurious input
#189 opened Feb 13, 2024 by hklem
Testing improvement
#186 opened Jan 26, 2024 by hklem
Multiscale calculation functionality
#184 opened Jan 25, 2024 by hklem
Canonical SMILES in CSEARCH and QDESCP
#177 opened Oct 10, 2023 by ddgunizar
Creating .sh for HPC submission of ORCA jobs
#162 opened Jun 14, 2023 by nholub
@jvalegre @turkiAlturaifi
8
CSEARCH program=crest without xTB preopt
#150 opened May 25, 2023 by hklem
CSEARCH- censo and cregen functionality
#149 opened May 25, 2023 by hklem
QCORR - Don't remove OPT for converged calcs in no_freq for TSs
#142 opened Mar 23, 2023 by jvalegre
QDESC NMR and JSON files
#140 opened Mar 23, 2023 by hklem
1
Suggestion not issue
#96 opened Oct 28, 2022 by hklem
1
include constraints and ghost atoms from Gaussian output files in the new com files
#22 opened Nov 29, 2021 by jvalegre
2
@jvalegre
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