Abstract
Changes:
Enable calculation of 57-Fe Mössbauer parameters with Orca.
Enable DLPNO-CCSD(T)-F12 calculations with Orca.
Added a MRCC calculator (requires MRCC executables at the MRCC_BINARY_PATH path environment variable).
Supported methods: DFT, HF, MP2 [LNO-MP2], CC [LNO-CCSD, LNO-CCSD(T)]
Added transition state optimizer for QM/MM
Molecular trajectories in the PDB file format can now be read.
Improve support for compilation on Windows (MSVC)
Update address in license Show more
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CERNOrganisational unit
03736 - Reiher, Markus / Reiher, Markus
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