代理國外軟體

12月銷售軟體排行

1. MindManager 視覺化思考繪圖軟體
2. EViews 預測分析計量軟體
3. LISREL 線性結構分析軟體

4.

ATLAS.ti 定性量化分析軟體
5.

EndNote 參考書目軟體

6.

Stata 資料管理統計繪圖軟體

7. See5/C5.0  資料探勘軟體
8. HLM 階層分析軟體
9.

Expert Choice  AHP專家決策分析軟體

10. Grapher 3D科學繪圖軟體

 

 

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Q-Chem       量子化學計算軟體

Q-Chem 是分子的結構、 活性,準確地預測綜合 ab 從頭算量子化學包和振動、 電子和核磁共振光譜。新的發行版本的 Q-Chem 4.0 表示方法論的先進最高性能的 DFT/高頻計算從高級別職位 HF 關聯方法:
色散更正和雙雜交 DFT 泛函 ;
離散傅立葉轉換、 高頻和耦合簇計算 ; 更快演算法
結構和振動激發態與泛函理論 ;
方法映射複雜的勢能表面 ;
高效價空間模型的強的相關性 ;
更多的選擇,激發的態、 溶劑和電荷轉移 ;
有效片段潛在和品質管制/毫米大系統 ;
共用記憶體 multicores 和 GPU 的實現。

 


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.
 

Property Analysis
Automated Geometry and Transition Structure Optimization
Uses Dr. Jon Baker's OPTIMIZE package
    
Utilizes redundant internal coordinates to ensure rapid convergence
         even without an initial force constant matrix
Geometry Optimization with General Constraints
     ○ Can impose bond angle, dihedral angle (torsion) or out-of-plane

         bend constraints Freezes atoms in Cartesian coordinates
     ○ Desired constraints do not need to be imposed in starting structure
Optimizes in Cartesian, Z-Matrix or delocalized internal coordinates
Eigenvector Following (EF) algorithm for minima and transition states GDIIS algorithm for minima
     ○ Greatly speeds up convergence to an equilibrium geometry
Intrinsic Reaction Coordinates (IRC) following
     ○ Connect equilibrium geometries and transistion states along

         reaction paths.
    
Ab initio dynamics with extrapolated z-vector techniques for MP2

        and/or dual-basis methods
     ○ Improved robustness with Version 4.0
Freezing and Growing String Methods for efficient automatic reaction path finding


 

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