ADF 2020 量子化學軟體-資安軟體/研究分析軟體/心理學軟體/新永資訊有限公司

ADF 2020 量子化學軟體

ADF 2020 量子化學軟體

  • ADF 2020 量子化學軟體
  • 編號
  • 類別
    生化統計分析軟體
  • 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。
  • 價格

ADF 2020 Quantum Chemistry Software

Powerful molecular DFT to understand chemistry 
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

for Windows
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

強大的分子 DFT 來理解化學 
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

 

MOPAC2016™ 量子化學軟體

MOPAC2016™是MOPAC2012™的後繼者,對大型生物大分子的建模方法進行了改進。 MOPAC2016™是一個半經驗量子化學軟件包,用於預測化學性質和建立化學反應模型。它被化學家和生物化學家用於研究和教學,並在Windows®、Linux和Macintosh平台上運行。

特價0

MOPAC2016™ 量子化學軟體

FlexPDE 7 偏微分有限元素軟體

FlexPDE是一個有彈性的,易學,一般的目的用途的有限元素軟件,FlexPDE可獲得偏微分方程的數值解,偏微分方程在工程上常見於,物理、電機、電子、通訊、土木、機械、化工、化學、生物學、地質學、數學和其它科學領域FlexPDE使用這超強有限元素方法獲得數值解。然而,使用FlexPDE並不需要了解複雜的有限元素方法。

特價0

FlexPDE 7 偏微分有限元素軟體

EnzFitter 2 酵素動力學資料軟體

EnzFitter is a generic curve-fitting package which has custom features designed to make it especially suitable for analysis of enzyme kinetics experiments. For example, initial rate and parameter values can be obtained with their confidence limits for single and twin substrate rate data. Built-in models include Michaelis-Menten with or without substrate inhibition, competitive, uncompetitive and mixed inhibition, ternary complex or ordered bi-bi systems and ping-pong with and without inhibition by substrates. You can easily add other models in conventional algebraic syntax.

特價0

EnzFitter 2 酵素動力學資料軟體