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New MRCC version

  • kallay
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  • Mihaly Kallay
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7 months 2 weeks ago #1383 by kallay
New MRCC version was created by kallay
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.
 

Best regards,
Mihaly Kallay

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