Macs in Chemistry

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Q-Chem Updated

I just got this message:-

We are pleased to announce the official release of Q-Chem 4.0.  Q-Chem 4.0 represents the latest development in quantum chemistry methodology and includes:

  • Dispersion-corrected and double hybrid DFT functionals;
  • Faster algorithms for DFT, HF and coupled-cluster calculations;
  • Structures and vibrations of excited states with TD-DFT;
  • Methods for mapping complicated potential energy surfaces;
  • Efficient valence space models for strong correlation;
  • More choices for excited states, solvation and charge-transfer;
  • Effective Fragment Potential and QM/MM for large systems;
  • Shared-memory for multicores and implementations for GPU's.

A complete list of the new features can be found at the our website:

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