The latest version of MRCC is released on February 9, 2019.
The important new features and changes are as follows.
1) Highly-optimized, in-core, extremely memory economic, OpenMP-parallel closed-shell DF-CCSD(T) program.
2) Optimized closed-shell LNO-CCSD(T): ~20-30% less wall time, better OpenMP parallel scaling, 50-70% less minimum memory requirement, negligible disk I/O.
3) Reduced-scaling CIS, TD-HF, TDA, and TD-DFT approach.
4) Spin-component-scaled excited-state theories (SCS-CC2, SOS-CC2, SCS-ADC(2), SOS-ADC(2)), both conventional and reduced-scaling implementations.
5) New conventional/density fitting MCSCF program.
6) Local density fitting for open-shell SCF theories.
7) A couple of bugs have been fixed and the manual has been improved.
It is recommended for every user to upgrade to this version.
Topic Author
