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New MRCC version

  • jcsontos
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5 years 4 months ago #676 by jcsontos
New MRCC version was created by jcsontos
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.

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