qcscine/utilities: Release 9.0.0 ...
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 tra...
Main Authors: | , , , , , , , , , , , , , , , , , , , , |
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Format: | Article in Journal/Newspaper |
Language: | unknown |
Published: |
Zenodo
2023
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Subjects: | |
Online Access: | https://dx.doi.org/10.5281/zenodo.10159264 https://zenodo.org/doi/10.5281/zenodo.10159264 |
Summary: | 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 ... |
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