ADF 2020 量子化學軟體
- ADF 2020 量子化學軟體
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類別生化統計分析軟體
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介紹ADF（阿姆斯特丹密度泛函數，Amsterdam Density Functional）是用於計算氣相或溶液環境中的原子和分子的 Fortran 程序。它可用於各種領域的研究，如分子光譜，有機和無機和化學，晶體學和藥物化學。ADF 軟體套件中的BAND程式是用於研究周期體系：晶體，表面，以及聚合物。
ADF 2020 Quantum Chemistry Software
Our flagship computational chemistry program Amsterdam Density Functional (ADF) is particularly strong in understanding and predicting structure, reactivity (catalysis), and spectra of molecules. Density Functional Theory (DFT) calculations are easily prepared and analyzed with our integrated graphical user interface.
ADF is frequently used for studying transition metal complexes
and molecules with heavy atoms, since all elements in the periodic table can be modeled accurately and efficiently with the ZORA
relativistic approach and Slater Type orbital (STO) all-electron
basis sets. With these features, ADF offers unique capabilities to
predict molecular properties of nanoparticles and organic electronics materials.
ADF is easy to use with parallel binaries, integrated GUI, and support from experts with decades of experience. The best way to convince yourself is to try out the fully functional Amsterdam Modeling Suite.
Selected features
• modern xc functionals, dSdC, D3(BJ), D4 dispersion, double
hybrids, range-separated hybrids
• self-consistent spin-orbit coupling TDDFT, excited state
dipole moments, fast spectra with polTDDFT
• charge transfer integrals, NEGF
• many bonding analysis tools (EDA, ETS-NOCV, QTAIM,
NCI, Fukui, IQA)
• fast GW, G0W0 and RPA single point calculations
• QM/MM and QM/QM’ calculations of arbitrary periodicity
• Slater-type orbitals: correct nuclear cusp
• many spectroscopic properties: (NMR, EPR, XPS, XANES)
• fast and efficient relativistic DFT with ZORA
• all electron basis sets for the whole periodic table
• environments and solvation: QM/FQ, DIM/QM, FDE,
COSMO, SM12
系統需求
OS: Windows 7/8/10
CPU: 64bit CPU
RAM: 2GB RAM
OpenGL: 1.4 graphics
HD: 6GB storage for installation
for Mac
RAM: 2GB RAM
OpenGL: 1.4 graphics
HD: 6GB storage for installation
for Linux
OS:Linux with GLIBC v2.11 or higher: CentOS/RHEL 6 or 7,
Debian 6 or newer, SUSE 11.3 or newer, Ubuntu 10.04
or newer, etc. AMS is regularly tested on CentOS 7,
Ubuntu 18.04/20.04 and Arch Linux.
CPU: 64bit CPU
RAM: 2GB RAM
OpenGL: 1.4 graphics
HD: 6GB storage for installation
ADF 2020 量子化學軟體
我們的旗艦計算化學程序阿姆斯特丹密度泛函 (ADF) 在理解和預測分子的結構、反應性（催化）和光譜方面特別強。使用我們的集成圖形用戶界面可以輕鬆準備和分析密度泛函理論 (DFT) 計算。
ADF 經常用於研究 具有重原子的過渡金屬配合物和分子，因為可以使用 ZORA 相對論方法和斯萊特型軌道 (STO)全電子基組對元素週期表中的所有元素進行準確有效的建模 。憑藉這些功能，ADF 提供了預測納米粒子和 有機電子 材料的分子特性的獨特功能。
ADF 易於使用，具有並行二進製文件、集成GUI以及 來自具有數十年經驗的專家的支持。說服自己的最好方法是試用功能齊全的阿姆斯特丹建模套件。
精選功能
• 現代 xc 泛函、dSdC、D3(BJ)、D4 色散、雙雜種、範圍分離雜種
• 自洽自旋軌道耦合 TDDFT , 激發態偶極矩, polTDDFT 快速光譜
• 電荷轉移積分，NEGF
• 許多鍵合分析工具（EDA、ETS-NOCV、QTAIM、NCI、Fukui、
IQA）
• 快速GW、G 0 W 0和 RPA單點計算
• 任意週期的QM/MM 和QM/QM'計算
• 斯萊特型軌道：正確的核尖
• 許多光譜特性：（NMR、EPR、XPS、XANES）
• 使用 ZORA快速高效的相對論 DFT
• 整個週期表的所有電子基組
• 環境和溶劑化：QM/FQ、DIM/QM、FDE、COSMO、SM12
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
EnzFitter 2 酵素動力學資料軟體
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Match! 3.11.4 粉末衍射軟體
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