專門作密度泛函計算的軟體。ADF基於密度泛函理論(DFT),主要應用於量子化學計算。廣泛應用於醫藥化學,材料學等研究及應用領域。特別應用於同類和異類催化,無機化學,重元素化學,生物化學及多種光譜學。包括分子ADF程式,週期結構程式BAND(專門用於計算週期性體系(晶體,聚合物等))和圖形用戶介面程式ADF-GUI可以在圖形介面下創建ADF計算任務和圖形顯示結果。
Key Benefits of ADF
Relativity: ZORA scalar relativistic and spin-orbit coupling
All-electron basis sets for Z=1-118: no artifacts from ECPs
Spectroscopy: NMR, UV/Vis, IR, Raman, X-ray, ESR, CD, Mössbauer, ...
Many chemical analysis tools: fragments, energy decomposition, ETS-NOCV, (P)DOS, AIM, ELF, NCI, SEDD, NBO
XC functionals: GGA, (range separated) hybrid, (hybrid)metaGGA, dispersion-corrected (D3-BJ, dDsC), model xc
Environment: solvation (COSMO, 3D-RISM, SCRF, FDE), proteins (QM/MM, QUILD), nano-particles (DIM/QM)
Modeling organic elctronics: charge mobility (transfer integral, NEGF), phosphorescence lifetimes
Scripting to prepare & analyze multiple jobs, PyMD for complex MD jobs
Robust SCF and geometry optimization algorithms; excited state optimization with TDDFT
Efficiently parallelized with linear scaling techniques
更新介紹
New features in ADF2019.3
In comparison to ADF 2019.1, the 2019.3 release offers the following new functionality:
Model Hamiltonians
MP2 and double hybrid energy calculations
D4(EEQ) dispersion correction by Grimme and coworkers
Spectroscopy using ADF as an AMS engine
VG-FC vibrationally resolved electronic spectra via AMS
VG-FC Resonance Raman via AMS
Analysis
Energy decomposition analysis with real unrestricted fragments
Accuracy and performance
Improved the fit set for quality GOOD in the RI-HartreeFock scheme
Robust SCF convergence algorithm MESA
New features in ADF2019.1
In comparison to ADF 2018, the ADF 2019 release offers the following new functionality:
Spectroscopy: AOResponse: Raman spectra in combination with spin-orbit coupling
Restructured QTAIM section
New Conceptual DFT section introducing extra reactivity descriptors (global, atomic and non-local ones). A new option is dedicated to the analysis of the dual descriptor domains (predominantly electrophilic or nucleophilic regions).
Optimize Spin Polarization
DRF gradients: expert option
AOMix
AOMix為一套專門為分子軌道(Molecular Orbital)研究者設計的專業軟體,使用介面人性化、容易上手。量子化學研究的一個重要過程即為從定性上闡述結果,這套軟體開發正是為了用於分析分子體系的化學鍵性,以及追蹤處於電子激發狀態的電子密度分佈的改變。
AOMix能在分子或原子中,以組成的化學片段的方式來計算分子軌道(Molecular Orbital)成分,並可以進階設定不同的片段:原子、原子群、原子軌道、片段分子軌道、原子軌道群等。並可以自動處理多種量子化學套裝軟體的輸出文件,也可以使用重疊布居、兩中心、三中心鍵級、電荷分解分析、CDA以及濃縮的Fukui函數,允許使用者分析體系的化學結構。
Site License
Site License 使用對象為一般大專院校、研究實驗室、公司行號等,購買對象可在機構內,容許無上限的使用者連線使用。
GMS - Groundwater Modeling System
GMS 是最尖端的和全功能的地下水模擬軟體,數以千計的人在全世界90多個國家使用在政府機關、私人公司和國際站點等,它已被證明是一個有效率的和令人興奮的模擬系統。
GMS提供每一個階段的地下水模擬功能,包括工地的表徵模型開發、校準以及後置處理和可視化。GMS也提供在二維和三維的有限微分和有限元素法模型包括MODFLOW 2000, MODPATH, MT3DMS/RT3D, SEAM3D, ART3D, UTCHEM, FEMWATER, PEST, UCODE, MODAEM 和 SEEP2D。不論你需要哪些模擬功能,GMS都能滿足你。
GMS的模組化設計能讓使用者只選擇他們所需要的地下水模擬功能,還可以隨時填購其他模組。該軟體運作時還可以動態自動連結到後續所添增的模組
新版介紹
MODFLOW-USG-Transport
GMS 10.4 supports MODFLOW-USG-Transport for transport modeling capabilities in MODFLOW-USG. MODFLOW-USG package support now includes BCT (Block Centered Transport), DDF (Density Dependent Flow), DPT (Dual Porosity Transport), and PCB (Prescribed Concentration Boundary).
MODFLOW-USG-Transport with GMS 10.4
MODFLOW 6
GMS can now export MODFLOW files for use with MODFLOW 6. Support has also been added to run MODFLOW 6 from GMS and read the head and flow outputs which may be contoured. A GMS interface to MODFLOW 6 is under development to be released in the next version of GMS.
mod-PATH3DU Version 2.0
The latest version of mod-PATH3DU (v2.0) is now supported in GMS.
Contour labels on UGrids
When applying contours to a MODFLOW-USG model, labels can now be added to display dataset values.
CLN Observation Wells
Head observations for CLN (Connected Linear Network) wells can be created to measure the computed head in a CLN node (cell). These observations work similar to traditional observation wells with targets at these locations which are included in PEST model runs.
LIDAR Management
GMS now supports advanced LIDAR data handling tools for reading, viewing, and converting LIDAR data to other formats for use with your model. Large LIDAR datasets are efficiently displayed with options to specify the number of points visualized and exclude points outside the extent.
LIDAR Data with GMS 10.4
More responsive background images
Working with large local image files is now easier due to better display management techniques. Background images from large or multiple files no longer force the user to wait for the image to load before continuing work in GMS. Images are displayed quickly and the project explorer shows "processing" until the display is complete.
New Projection Dialog
The new projections dialog comes with an extensive library of geographic and projected coordinate systems as well as a search feature to quickly find a desired projection. The dialog keeps track of recently used projections and allows the user to save projections as favorites so they are readily available. EPSG codes can also be used to define a projection, and projections can be imported from .prj files.
Projections with GMS 10.4
Tutorials
New tutorials are now available for Conce...
BLACKLIGHT
BlackLight 可以快速分析電腦儲存區和移動設備。它揭示了用戶的行為,現在甚至包括對內存圖像的分析。BlackLight允許輕鬆搜索,過濾和篩選大型數據集。它可以在邏輯上獲得Android和iPhone / iPad設備,在Windows和Mac OS X上運行,並且可以在一個界面內分析來自所有四個主要平台的數據。它只是智能,全面分析的最佳選擇。
特色
ACTIONABLE INTEL
EASILY UNCOVER USER ACTIONS
BlackLight’s Actionable Intel view allows examiners to view various data points that can be attributed to a user's actions. Traces of potentially important user activity from many disparate locations are organized for practical, efficient examination. Elements include:
Windows Registry artifacts - recently executed files and programs, link files, jumplists, Prefetch and Superfetch data
Device connection data for all devices previously connected to the system, including USB device connection dates/times and the associated user account
iOS device backups
Recent file downloads
Trash (for Mac OS X volumes) and Recycle Bin (for Windows volumes)
Current and deleted user account info
MEMORY
ANALYZE WINDOWS MEMORY FILES
Analyzes several types of memory files, including raw dumps, Hibernation files (Windows Vista to Windows 10), pagefile.sys, and crash dumps (full, from Windows Vista or 7)
Performs file carving and bulk extraction content searches (for numerous items such as URLs, addresses, phone numbers, etc.)
Features a Memory subview for analyzing processes, libraries, sockets, handles, and drivers
Processes memory files many times faster than traditional open-source forensic tools
FILE FILTER VIEW
EFFICIENTLY SIFT THROUGH LARGE DATA SETS
BlackLight's signature File Filter view includes examiner-defined filter options to quickly pinpoint relevant data within large data sets. Filter criteria include:
File name, kind, size, or extension
Date created, modified, or accessed
Picture metadata attributes, including GPS coordinates and camera (iPhone/iPad device) type
Positive and negative hash set filtering
Examiners may apply any number of filters or inverse filters to quickly isolate important data from system files or base application files. BlackLight comes with several pre-set file filters, including those that filter by file type, file attribute, geolocation coordinates, and source device type.
MEDIA
FIND THE PICTURE AND VIDEO EVIDENCE YOU NEED
BlackLight's Media view has built-in support for all commonly used picture and video file types, and it includes several helpful and examiner-oriented analysis features, such as:
Built-in GPS Mapping:
All media files containing GPS data will be identified with a placemark badge
Examiners can view media geolocation data on a Mercator map (offline) or using Google Maps (online) directly from the built-in GPS view
Proprietary Skin Tone Analysis Algorithm:
Sort picture and video files by the skin tone percentag...
3D幾何教學到現在為止仍是相當困難。複雜的設計與模型,在構想時是相當困難且費時。Cabri 3D將會是您唯一的解決方案,透過使用Cabri 3D,您可以更快掌握幾何構造觀察和操控各種3D空間圖形如直線、平面、圓錐、球體、稜錐…等。Cabri 3D可以創建簡單與複雜的各種動態幾何結構,擁有cabri 3D,就等於擁有了助人學習解答幾何與數學問題的非凡工具。
應用 cabri 3D,可以容易的做出線與面的垂線,線段的中垂面,一個角的角平分面,圓柱,圓錐,球,稜錐,稜柱,多面體(當然包含正正多面體),也就是常用的幾何對象。
當然,還可以對這些對象進行變換,測量,跟蹤等。而且可以做出幾何體與面的交線,比如,圓柱與平面的交線等,正是有了以上基本構件,才得以實現cabri 3D可以完成任意幾何體的制作,而且可以把幾何體表面展開,用打印機打出來,來完成實物模型。當然,更吸引人的,是cabri 3D由於採用了open GL技術,表示立體立體幾何圖形的三維效果,確實令人震撼。
動態幾何的新創舉,第一套實現使用者希望能像GSP或Cabri Geometery II以尺規作圖並拖動幾何物件,而且操作介面非常容易的的動態立體幾何軟體。
過去在GSP或Cabri Geometry II的環境中,想要畫個立體圖形,可是要耗費許多功夫,如果要研究幾個立體幾何物體的關系或模式,那就更困難了,如今Cabri 3D提供了一些基本物件:點、線、面(廣義角度來看這些物件)與一些立體圖形,以及一些關系,如對稱等。如今我們可以聚焦在立體幾何物體間的關系或是某些物件所呈現的模式,如果對照GSP與Cabri Geometery II為平面歐氏幾何(甚至是非歐)所注入的活力,我們當然可以期待Cabri 3D為立體歐氏幾何開拓新的研究領域!
Cabri 3D在中學數學的應用 節錄至台北市立華江中學網站
Cabri 3D圖形簡介 節錄至清大數學系網站
系統需求
System requirements
To use Cabri 3D, users must have a computer with the following minimum requirement:
PC
Cabri 3Dv2.1 Windows requires Win XP, Vista, 7 or higher
Mac
Recommended: OpenGL compatible graphics card with 64MB RAM or more Mac OS X 10.3 or higher