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17 Open 34 Closed
17 Open 34 Closed
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Issues list

How can I handle with the unconverged nuclear gradients
#208 opened Sep 29, 2024 by ganfisher
1
Error with latest code
#202 opened May 27, 2024 by prasantapaul93
1
Optimization of molecular crystals (and other periodic systems)
#189 opened Jan 4, 2024 by annulen
4
Separate handling of empirical geometry-dependent corrections
#188 opened Jan 4, 2024 by annulen
1
Issue installing with Python 3.12
#187 opened Nov 30, 2023 by nmaskara
3
ORCA converges in 8 steps, geomeTRIC gets stuck
#186 opened Nov 17, 2023 by annulen
41
Interactive optimization
#185 opened Nov 16, 2023 by annulen
3
[Minor BUG]: pip installation
#184 opened Nov 15, 2023 by lucaAyt
1
permit Hessian computation through Engine?
#183 opened Nov 13, 2023 by corinwagen
5
Ideas for finite_difference_grad.py
#182 opened Nov 13, 2023 by annulen
4
Automatically assigned tmin may become too small
#180 opened Nov 12, 2023 by annulen
53
Using ORCA via ASE with customized input file
#179 opened Nov 11, 2023 by annulen
4
Breaking certain bonds and getting invidual atoms as fragments with 3 degress of freedom
#178 opened Nov 11, 2023 by annulen
2
How to input Hessian
#175 opened Oct 23, 2023 by 7cube
4
optimizer crash
#126 opened Mar 22, 2021 by mkrompiec
4
Energy restraints and PES modification design
#110 opened May 28, 2020 by leeping
Needed feature: Finite-difference testing of Cartesian gradient
#48 opened Jan 9, 2019 by leeping
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