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New MRCC version

  • jcsontos
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7 years 11 months ago #285 by jcsontos
New MRCC version was created 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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