Q-CHEM

原廠網址:http://www.q-chem.com/  //b

鴻鵠國際為台灣地區官方合作廠商，並且可提供技術支援與收費的教育訓練。

歡迎來電或來信諮詢。

Q-Chem is a comprehensive ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. The new release of Q-Chem 4.0 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods:

• • 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.

  • For a complete list of new features, click here.

Q-Chem is available stand-alone here and as the fully integrated back-end of Spartan.