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New MRCC version - 2020 February

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1 month 1 week ago #815 by jcsontos
The latest version of MRCC is released on February 22, 2020.
The important new features and changes are as follows.

1) A detailed review of MRCC's current capabilities has been published in J. Chem. Phys. 152, 074107 (2020). All users are requested to use the corresponding new citation format in any publication (see Sect. 4 of the manual).
2) Performance improvement of the pre-compiled binaries on modern CPUs (e.g., Skylake) for all previous and new features.
3) Interface to the PCMSolver library, which enables the modeling of solvation effects using the polarizable continuum model (PCM) at the SCF level.
4) Efficient local ADC(2) and CC2 methods for the excited states of large molecules.
5) Implementation of the CIS(D) method and its spin-scaled variants as well as cost-effective ADC(2)- and CIS(D)-based double hybrid TDDFT methods.
6) Hybrid MPI + OpenMP parallelization of the Hartree-Fock and Kohn-Sham SCF, the hand-optimized CCSD(T), and the high-order CC implementations.
7) Significantly more efficient DF-HF and DFT gradients.
8 ) Range-separated hybrid functionals, range-separated direct random phase approximation (dRPA).
9) New dRPA-based double hybrid functionals.
10) Improved quadratic SCF and MCSCF algorithms including a cost-effective BFGS-based algorithm, as well as quadratic ROHF. MPI-OpenMP parallelization of quadratic SCF.
11) Implementation of the ONIOM method.
12) A couple of bugs have been fixed and the manual has been improved.

It is recommended for every user to upgrade to this version.

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