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). https://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. https://doi.org/10.1021/acs.jctc.4c00777
3. Density-based basis-set correction for higher-order CC methods. https://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. https://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 https://doi.org/10.1039/D4SC04755A.
7. Reduced-cost explicitly correlated MP2 approach. https://doi.org/10.1080/00268976.2024.2304103
8. Analytic gradients for the Huzinaga quantum embedding method. https://doi.org/10.1063/5.0194463
9. Analytic gradients for density fitting MP2 using natural auxiliary functions. https://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.
''Naked lady'' with colchicine
Colchicum autumnale
Flood
In a forest in Hungary
Adonis vernalis
Natural source of cardiac glycosides
Papilio machaon
The Old World Swallowtail
Colors of Autumn in Hungary part I
Autumn leaves—click for sadness
Colors of Autumn in Hungary part II
Among the trees—click for happiness
Silver-washed Fritillary
Pterins were first discovered in the pigments of butterfly wings
Winter in Hungary part I
Bakony
Winter in Hungary part II
Gaja Creek, Bakony
''You can't beat the view'' - Matt Kowalski
Tar-kő, Bükk National Park, Hungary
Springtime - Corydalis cava
(S)-6,7,7a,8-tetrahydro-11-methoxy-7-methyl-5H- benzo[g]-1,3-benzodioxolo-[6,5,4-de]quinolin-2-ol