The latest version of MRCC is released on August 28, 2023.
The important new features and changes are as follows.
1. Reduced-cost explicitly correlated CCSD(T) approach.
doi.org/10.1021/acs.jctc.2c01031
2. Analytic gradients for local density fitting Hartree-Fock and Kohn-Sham methods.
doi.org/10.1063/5.0131683
3. Double-hybrid density functional theory for core excitations.
doi.org/10.1021/acs.jctc.2c01222
4. Reduced-cost second-order ADC(2) method for core excitations.
pubs.acs.org/doi/10.1021/acs.jctc.3c00101
5. Vertical ionization potentials and electron affinities at the double-hybrid density functional level.
doi.org/10.1021/acs.jctc.3c00363
6. Implementation of the frozen natural orbital (FNO) approximation also for occupied orbitals and spatial symmetry adapted FNOs for reduced-cost general-order CC and CI methods.
7. Improved support of virtual subspace selection for projection-based and Huzinaga-equation-based DFT embedding.
8. Subsystem-localized projected atomic orbitals.
9. Unrestricted Hartree-Fock/Kohn-Sham formalism for projection-based and Huzinaga-equation-based DFT embedding.
10. Implementation of the density-based basis-set correction approach of Toulouse, Giner, and co-workers [J. Phys. Chem. Lett. 10, 2931 (2019)]
11. Implementation of the Davidson correction for MRCI.
12. Improved geometry optimizer.
13. Implementation of more efficient density fitting MP2 gradients.
14. Implementation of more efficient DFT integration grids.
15. A couple of bugs have been fixed, and the manual has been improved.
It is recommended for every user to upgrade to this version.
