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New MRCC version

  • jcsontos
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9 years 3 months ago #125 by jcsontos
New MRCC version was created by jcsontos
The latest version of MRCC is released on February 4, 2015.
The important new features and changes are as follows.

1) Density fitting methods based on natural auxiliary functions, which significantly speed up particular density fitting methods, such as the direct random phase approximation.
2) A new three-center Coulomb integral code, which considerably speeds up integral-direct density fitting calculations.
3) Algorithms for the optimization of atomic orbital and auxiliary basis sets.
4) The handling of default basis sets has been reorganized. The basis sets are now stored in separate files in the BASIS directory, the GENBAS file does not have to be copied to the directory where the program is executed.
5) Several new basis sets have been included.
6) 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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