Molpro 2021 量子化學計算軟體
Molpro 是由H.-J設計和維護的用於高級分子電子結構計算的從頭算程序的綜合系統。Werner 和 PJ Knowles,並包含許多其他作者的貢獻 . 它包括用於標準計算化學應用的高效且並行化的程序,例如具有大量泛函選擇的 DFT,以及最先進的高級耦合簇和多參考波函數方法。電子激發態可以使用 MCSCF/CASSCF、CASPT2、MRCI 或 FCI 方法或響應方法(如 TDDFT、CC2 和 EOM-CCSD)進行處理。有許多模塊用於計算分子特性、幾何優化、諧波和非諧波振動頻率的計算以及進一步的波函數分析。分析能量梯度可用於 DFT、HF、MP2、MP2-F12、CCSD、CCSD-F12、DCSD、QCISD、QCISD(T)、CASSCF 和 CASPT2。密度擬合(DF 或 RI)近似可以將 DFT 和 MP2 計算加速到數量級的大基組,和明確相關的方法 [MP2-F12, CCSD(T)-F12, CASPT2-F12, MRCI-F12] 最小化基組不完整性誤差,以使用三重 zeta 基組產生接近 CBS 質量的結果。結合局部近似和高效並行化,高級方法 [PNO-LMP2-F12、PNO-LCCSD(T)-F12] 可應用於化學感興趣的大分子,產生前所未有的準確性(最近的評論見WIREs Comput Mol Sci
Match! 3.11.4 粉末衍射軟體
Match! is an easy-to-use software for phase identification from powder diffraction data, which has become a daily task in material scientists work. Match! compares the powder diffraction pattern of your sample to a database containing reference patterns in order to identify the phases which are present. Single as well as multiple phases can be identified based on both peak data and raw (profile) data.
COSMOsim3D and COSMOsar3D 生命科學軟體
The COSMO-RS method has proven the σ-profiles as the crucial information for most ADME properties as solubility, blood-brain-partition coefficients, and intestinal absorption, and even for many adsorption phenomena. Considering this fundamental importance of the σ-profiles for surface interactions of molecules in liquid states, they most likely also carry a large part of information required for the estimation of desolvation and binding processes, which are responsible for the inhibition of enzyme receptors by drug molecules. Thus a high similarity with respect to the σ-profiles appears to be