Q-Chem 5.1版正式推出 !

 

 

Q-Chem 5.1 版最新特色 :

  • Significant performance improvements for frequency analysis and RIMP2 Gradients
  • CASCF and Adaptive Sampling CI
  • CVS-EOM for core excitations
  • New magnetic properties
  • Poisson solver for non-equilibrium PCM
  • Analytic ab-initio exciton-phonon coupling constants
  • New and improved EDA methods

更多軟體資訊可參考軟體主頁面,或是歡迎聯絡我們了解更多詳細資訊。