#
orca
Here are 8 public repositories matching this topic...
Creating and submitting ORCA input; processing ORCA output.
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Updated
Sep 9, 2019 - Shell
This article has been written to help chemists to run mechanistic studies in ORCA
computational-chemistry
orca
organic-chemistry
orca-quantum-chemistry
inorganic-chemistry
organic-mechanisms
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Updated
May 19, 2024 - Shell
Automatic geometric optimization
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Updated
Nov 20, 2023 - Shell
xyz animation to molden.input
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Updated
Nov 20, 2023 - Shell
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
computational-chemistry
orca
organic-chemistry
orca-quantum-chemistry
inorganic-chemistry
organic-mechanism
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Updated
Mar 22, 2024 - Shell
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