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New MRCC version
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6 years 10 months ago #285
by jcsontos
The latest version of MRCC is released on July 15, 2016.
The important new features and changes are as follows.
1) A new linear scaling MP2 approach.
2) New wave function (WFT) and density functional theory (DFT) embedding approaches (DFT-in-DFT, WFT-in-DFT, WFT-in-WFT).
3) Infrastructure for geometry optimization with redundant internal coordinates.
4) Infrastructure for vibrational frequency calculations.
5) Analytic gradients for density-fitting MP2 and general CC methods
6) Improved three-center two-electron integral and one-electron integral codes.
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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