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...

Full description

Bibliographic Details
Main Authors: Baiardi, Alberto, Bensberg, Moritz, Bosia, Francesco, Brunken, Christoph, Csizi, Katja-Sophia, Feldmann, Robin, Glaser, Nina, Grimmel, Stephanie, Gugler, Stefan, Haag, Moritz, Heuer, Michael A, Müller, Charlotte H., Polonius, Severin, Simm, Gregor N., Sobez, Jan-Grimo, Steiner, Miguel, Türtscher, Paul L., Unsleber, Jan Patrick, Vaucher, Alain C., Weymuth, Thomas, Reiher, Markus
Format: Software
Language:unknown
Published: Zenodo 2023
Subjects:
Orca
Online Access:https://dx.doi.org/10.5281/zenodo.10159264
https://zenodo.org/doi/10.5281/zenodo.10159264
Description
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 ...

Similar Items