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New MRCC version

  • jcsontos
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6 years 9 months ago #501 by jcsontos
New MRCC version was created by jcsontos
The latest version of MRCC is released on Feb 4, 2018.
The important new features and changes are as follows.

1) New, very fast, open-shell CCSD(T) implementation.
2) An efficient reduced-cost second-order algebraic diagrammatic construction [ADC(2)] method for excitation energies and transition moments.
3) Improved SCF code and more flexible SCF initial guess.
4) Self-consistent implementation of van der Waals functionals.
5) Dual basis set approximations.
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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