ADF 2020 量子化學軟體-生化統計分析軟體/新永資訊有限公司

ADF 2020 量子化學軟體

ADF 2020 量子化學軟體
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

推文

產品規格
ADF 2020 Quantum Chemistry Software
系統需求

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