The latest version of MRCC is released on December 31, 2024.
The important new features and changes are as follows.
1. Density-based basis-set correction for CCSD(T).
doi.org/10.1021/acs.jctc.3c00979
2. Density-based basis-set correction for local natural orbital (LNO) CCSD(T) [LNO-CCSD(T)], complementary auxiliary basis set (CABS) singles correction for HF energies using local density fitting approximation.
doi.org/10.1021/acs.jctc.4c00777
3. Density-based basis-set correction for higher-order CC methods.
doi.org/10.1016/j.cplett.2024.141780
4. Restricted open-shell LNO-CC methods via localcc>=2024: highly-optimized, OpenMP-parallel LNO-CCSD(T), and LNO-CC with open-ended CC.
doi.org/10.1021/acs.jctc.3c00881
5. Minor modifications of closed-shell LNO-CC (localcc>=2024) for consistency with open-shell LNO-CC and for improved accuracy with non-atom-centered basis sets (e.g., ghost or floating AOs).
6. Extrapolation and composite energy expressions for LNO methods, benchmarks, and practical applications are reviewed in
doi.org/10.1039/D4SC04755A
.
7. Reduced-cost explicitly correlated MP2 approach.
doi.org/10.1080/00268976.2024.2304103
8. Analytic gradients for the Huzinaga quantum embedding method.
doi.org/10.1063/5.0194463
9. Analytic gradients for density fitting MP2 using natural auxiliary functions.
doi.org/10.1021/acs.jpca.4c02822
10. Improved explicitly correlated CCSD(T) program.
11. Double hybrid DFT functionals with explicitly correlated MP2 correlation.
12. Local second-order algebraic-diagrammatic construction method [ADC(2)] for core excitations.
13. Dyson orbitals for ADC(2)-based IP and EA calculations.
14. Significantly improved algorithm for ADC(2)-based embedding calculations.
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.
