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。
ChemDraw 優秀的化學生物軟體
集強大的應用功能於一身,為您提供優秀的化學生物輔助系統,您的研究工作將達到一個新的高度
可以快速、有效、準確地使用豐富的生物模板繪圖,編輯出引人注目化學圖形。
可以建立和編輯各類分子式、方程式、結構式、立體圖形、對稱圖形、軌道等,並能對圖形進行翻轉、旋轉、縮放、儲存、複製、貼上等多種操作。
提高了數據的準確性,能預測性能、產生光譜、構建正確的IUPAC名稱、計算化學計量。
更快、更準確的搜索,讓您花更少的時間搜索結果,以創造更多科學研究時間。
ChemDraw 是世界領先的科學繪圖程式。它易於使用,擁有高品質的輸出、強大的化學情報,這一套豐富的生物工具使得數十萬的用戶受益。最新版本所涉及的範圍包括化學作圖、分子模型生成、化學資料庫資訊管理等,並附有線上功能表和多頁檔特點演示,增加 ChemNMR、光譜 化學工具等功能。包括Struct⇔Name、ChemDraw / Excel和ChemNMR。它能從化學名稱建立正確的立體化學結構,並為此結構得到準確的IUPAC名稱。除此,它還能利用原子與光譜間的直接相關性, 從ChemDraw結構來估計核磁共振(NMR)光譜。此ChemDraw ActiveX /插件會在您的瀏覽器上添加”化學情報”功能,可用於查詢數據庫並顯示訊息。
最新版 ChemDraw Professional 19.1 Suite 全新推出
New hotkeys and shortcuts: Two new atom hotkeys are now available for cyclopropyl groups (“v”) and cyclobutyl groups (“u”). Recently introduced hotkeys include “Fmoc”, “Boc”, “Cbz”, “MgBr”, “N3” or “COOH” and “NO2”.
Rotation Shortcut: select a molecule or part of a molecule and press the Alt key plus “down”, “up”, “right”, “left” keyboard arrows to rotate by 15° cw, 15° ccw, 1° cw and 1° ccw, respectively.
Generic Structure Enumeration improvements: It is now possible to generate fully blown polymers by entering a number or range of numbers as repeating units in the recently added Parameterizable bracket and expanding the generic structure.
Improvements brought in version 19.1 include better support of ChemDraw on 4K Displays, fixing Unicode-related bugs and overall performance enhancements on large drawing.
Recent additions in 19.1 include:
New coloring options – ChemDraw now offers the unique possibility to add color inside any carbon cycle, thus enabling clearer communication of ideas and concepts by directing the focus of a reader or an audience to a given part of a chemical structure.
Enumeration to SD File – When enumerating generic structures to create chemical libraries, the previously existing upper limit of 500 structures has been removed through the possibility to enumerate a generic structure directly to an SD File without an upper limit for the number of structures generated.
PubChem Safety GHS Add-in: ChemOffice users can now select a chemical structure or a chemical name in ChemDraw and retrieve GHS information (pictograms, H and P phrases) coming from the PubChem Laboratory Chemical Safety Sheet (LCSS). H and P phrases from multiple regulato...
CRYSTAL
CRYSTAL是研究固態晶體結構的計算軟體,可以用來研究分子、多聚物、表面和晶體的物理性質和化學性質。 例如:幾何結構、振動性質、電子態結構、磁學性質、介電性質、彈性等。自1988年第一個版本以來,CRYSTAL發布了92、95、98、03、06、09六個版本。 CRYSTAL程序使用Hartree-Fock、密度泛函或各種混合近似方法計算週期體系的電子態結構,所用的周期體系的Bloch函數用以原子為中心的高斯函數的線性組合展開。 程序還使用了屏蔽技術以充分利用實空間的局域化特性。 程序使用全電子基組或者價電子基組(有效核勢)進行限制性閉殼層,限制性開殼層,或者非限制性計算。 程序可以正確處理空間對稱性(230個空間群,80個平面群,99個柱形群,45個點群)。 點群對稱性與平移對稱性可以在分子體系上兼容。 CRYSTAL的輸入工具可以從三維晶體結構產生層狀結構(二維體系)或者團簇(零維體系),創建缺陷體系的超晶胞,還可以從一個單層結構(二維體系)創建納米管(一維體系)。
更新介紹
mplementation of the DIIS convergence accelerator (set as a default) for the SCF and CPHF/KS (first- and second-order) self-consistent procedures
Implementation of a fully-automated scheme for the evaluation of volume-dependent thermal properties through the Quasi-harmonic Approximation (QHA). Lattice thermal expansion (isotropic and anisotropic), constant-pressure thermodynamic properties, P-V-T equation-of-state, Gruneisen parameters, thermal dependence of the bulk modulus (isothermal and adiabatic) are computed;
Implementation of Grimme’s -D3 correction of DFT for dispersive interactions (including both two- and three-body terms) with all default parameters stored internally in the code (not to be given by input).
Implementation of the Grimme’s geometrical CounterPoise (gCP) empirical correction to remove the BSSE
Composite methods for molecular crystals, namely: HF-3c and PBEh-3c
Implementation of new range-separated hybrid functionals based on the ITYH scheme: LC-BLYP, SC-BLYP, CAM-B3LYP
Extension of the CPHF/KS module to some range-separated hybrids, namely: wB97, wB97-X, LC-BLYP, SC-BLYP, CAM-B3LYP, RSHXLDA
Automated implementation of self-consistent hybrid functionals
Possibility of fractional charge and spin
Hirshfeld-I partitioning scheme for the electron charge density
Dynamic first hyper-polarizability (Second Harmonic Generation and Pockels tensors)
Extension of the calculation of the second hyper-polarizability to open-shell systems when using LDA and GGA functionals
Vibrational contribution to first hyper-polarizability
Calculation of the elastic tensor under hydrostatic pressure; complete directional analysis of elastic wave velocities through merge of the AWESOME code
Analytical piezoelectric tensor through a CPHF/KS approach
Nuclear-relaxation contribution to elastic and piezoelectric tensors through the evaluation of the "internal-strain" tensor
Calculation of the Piezo-optic tensor
Total and projected vibrational density-of-states (VDOS); Neutron-weighted VDOS for Inelastic Neutron Scattering (INS)
Evaluation of the spin-contamination
Restored...
CrystalMaker 是可視化晶體和分子結構的最有效方式。它的交互式設計讓您“see the wood for the trees”,並建立您對複雜材料的視覺理解。CrystalMaker超越了傳統的晶體學軟件,讓您可以使用可旋轉的動畫創建動態可視化。能量建模工具可讓您設計和放鬆新結構,預測其振動特性,並探索它們如何與其他材料相互作用。
探索奧妙的晶體世界
從金屬到沸石、苯環到蛋白質:CrystalMaker是最方便的一套分子建模工具,用以建構、視覺化、並了解晶體與分子結構。
快速建構晶體與分子模型
CrystalMaker內建的對稱性演算,助您跨越晶體學的艱澀,由程式自動生成所有的鍵結與多面體。
分子建構更為簡單:點擊滑鼠,自行加入原子與鍵結;使用程式中的"Relax"指令做熱力學演算,以最適化您建構的分子結構。
動畫化
CrystalMaker是第一個突破靜態結構框架、以動畫方式呈現結構變化的化學繪圖軟體。拖曳複數檔案進視窗、依時間軸排列它們的順序,即可存成影片。
Diamond 軟體的開發公司 Crystal Impact Gbr,成立於 1997年,其成立的目的是要開發優質的化學軟體;即使不是專家的使用者都能上手。Diamond 主要具有以下功能:晶體結構的求解、視覺化、材料資料庫和材料設計。全球有五十個國家以上的化學家和材料科學家(包含學術界和產業界)都在使用Diamond 來決定、視覺化和了解他們所在研究的化合物。
Diamond 是 Windows平台上用來觀察和繪製晶體結構的軟體,能處理的資料容量高、功能多(從開始的分子產生到複雜的無機結構)。Diamond 是分子、固體化學、表面和材料學家不可或缺的工具。
特色
Input and Output:
Proprietary binary Diamond 3/4 Document format (extension .diamdoc) :
Supports both crystal and molecular structures (i.e. with and without translational symmetry).
Storage of multiple structure data sets in a document, each with:
atomic parameters,
cell parameters and space-group (optional),
anisotropic displacement parameters,
connection parameters (bonds, H-bonds, non-bonding contacts)
chemical and bibliographic data (author, reference, database origin, etc.).
Supports multiple structure pictures for a structure data set. Saves your own built-up and designed frameworks of crystal structures.
Compatible with Diamond 2 format (DSF).
Number of atoms, bonds, polyhedra etc. limited only by RAM.
Manual input or update of chemical, crystallographic, and bibliographic data.
Automatic import from data formats:
CRYSTIN download format created by ICSD or CRYSTMET
Cambridge Structural Database FDAT format.
Brookhaven Protein Data Bank format.
SHELX-93 format.
Crystallographic Information File (CIF).
XYZ format (free format with cartesian coordinates),
SYBYL MOL and MOL2 format,
Cerius2 (CSSR) format,
MDL MOL format.
Export of structure data to:
CIF,
SCHAKAL,
XYZ format.
POV-Ray assistant to create photo-realistic scenes with shadows, reflections, textures, background graphics, and more.
Export of structure picture's 3D world to:
Wavefront OBJ (plus MTL materials definition file),
STL (text format),
VRML 1 (WRL files).
Export of structure picture's 2D graphics (for post-processing e.g. in a word processor or graphics application):
as Windows metafile (WMF, vector-oriented),
as bitmap (BMP; width, height and resolution user-defined),
as GIF, JPG, or PNG file, e.g. to link with an HTML document.
Cut, Copy, or Paste of data sets between documents (together with associated structure pictures). Enables creation of small "databases".
Search for chemical, crystallographic, or bibliographic data:
in files of selected types in selected directories,
in "Crystallography Open Database" (COD), including (amongst others) AMCSD ("American Mineralogist Crystal Structure Database") as well as CIF files from the IUCr journals, cf. "www.crystallography.net".
Small database of most frequent (inorganic) structure types, e...
GAUSSIAN 是一個量子化學軟體,它是目前應用最廣泛的計算化學軟體之一,其代碼最初由理論化學家、1998年諾貝爾化學獎得主約翰·波普爵士編寫,其名稱來自於波普在軟體中所使用的高斯型基組。使用高斯型基組是波普為簡化計算過程縮短計算時間所引入的一項重要近似。Gaussian軟體的出現降低了量子化學計算的門檻,使得從頭計算方法可以廣泛使用,從而極大地推動了其在方法學上的進展。
基本功能
可用來預測氣相和液相條件下,分子和化學反應的許多性質,包括:分子的能量和結構;過渡態的能量和結構;振動頻率;紅外和拉曼光譜(包括預共振拉曼);熱化學性質;成鍵和化學反應能量;化學反應路徑;分子軌道;原子電荷;電多極矩;NMR 遮罩和磁化係數;自旋-自旋耦合常數;振動圓二色性強度;電子圓二色性強度;g張量和超精細光譜的其他張量;光性;振動-轉動耦合;非諧性的振動分析和振動-轉動耦合;電子親和能和電離勢;極化和超極化率(靜態的和含頻的);各向異性超精細耦合常數;靜電勢和電子密度。
基本演算法
可對任何一般收縮的gaussian 函數計算單電子和雙電子積分。這些基函數可以是笛卡爾高斯函數或純角動量函數,並且有多種基組存儲於程式中,可以通過名稱調用。積分可儲存在記憶體和外接記憶體上,或在用到時重新計算。對於確定類型的計算,計算的花費可以使用快速多極方法(FMM)和稀疏矩陣技術實現線性化。將原子軌道(AO)積分轉換成分子軌道基的計算,可用的方法有“in-core”(將AO 積分全部存在記憶體裏),“直接”(不需儲存積分),“半直接”(用磁片儲存部分積分),或“傳統”方法(把所有AO 積分儲存在磁片上)。使用密度擬合,加速純DFT計算的庫侖部分。數值求積分,計算DFT的XC能量及其微分。
更新介紹
New Modeling Capabilities
[REV C] NBO version 7 is supported. There are new options to the Population keyword: Pop=NPA7, Pop=NBO7, Pop=NBO7Read and Pop=NBO7Delete request Natural Population Analysis, full Natural Bond Orbital Analysis, full NBO with NBO input read from the input stream and NBO analysis of the effects of deletion of some interactions (respectively), using NBO7 via the external interface. In addition, Pop=NEDA is used to perform Natural Energy Decomposition Analysis. The analysis uses the same input information about fragments as counterpoise calculations. Deletions and optimizations with deletions now work with either NBO6 or NBO7.
[REV C] The RESP (restrained electrostatic potential) constraint can be included in computing potential-derived charges. For example, Pop=(MK,Resp=N) applies a weight of N x 10-6 Hartrees to the squared charges. Other electrostatic potential-derived charge schemes also accept this option (e.g., CHelp, HLY). N defaults to 2.
[REV C] Pop=SaveHirshfeld and Pop=SaveCM5 cause the specified charges to be saved as the MM charges to be used in a subsequent calculation.
[REV B] Static Raman intensities can be computed for excited states at the CIS and TD levels of theory. TD Freq=Raman computes the polarizability by numerical differentiation with respect to an electric field, so the cost of Freq=Raman for these methods is 7x that of the frequencies without Raman intensities.
TD-DFT analytic second derivatives for predicting vibrational frequ...
HSC Chemistry 熱力學模擬軟體
專業化學計算
熱力學模擬工具
化學反應及平衡計算
HSC Chemistry 是受歡迎的通用流程模擬、熱化學軟體。HSC 設計用於各種化學反應和平衡的計算以及過程模擬。
HSC 軟體讓傳統熱力學計算速度更快,容易在電腦上進行計算。HSC 具有廣泛的科學教育、工業和研究應用。對開發新的化學過程和改進熱化學計算非常實用,因此,HSC 也是化工實習和研究大學有用的工具。
過去熱力學數據書籍和科學期刊上的論文的熱力學計算、實驗或數據評估已經利用了一些軟體功能。其他更困難的搜索階段和複雜的計算都使得該計算過程相當耗時。但 HSC 提供了在平衡研究化學系統上不同變量強大的計算方法。HSC 也使得不同工料熱量和物料平衡計算變得更容易許多。對 EH-pH 值圖表選項還提供了研究不同材料的溶解和腐蝕行為的方式。
更新介紹
HSC 9 calculation module files are upward compatible with the new HSC 10
Sim Model Base expands personal expertise to organization expertise
Sim Model Optimization with Monte-Carlo, PSO, Simplex, MFit (SQP)
Sim Model Convergence Monitor for static models
Sim Dynamic Report is a new tool for collecting simulation data
Sim file loading and calculation speed improvements
Sim Unit Operation Protection
Sim model combination improvements
Sim OpenLCA dialog improved and updated
Sim new generic unit operations
Gem Equilibrium Module: Own Pitzer parameters, electrode potential calculations
Aqua Module with own Pitzer database
New Sampler Module with save/open features
Diagram Navigator Module: new triangulation algorithm and several small improvements
Data Processing Module with new algorithms and faster graphics
Material Database Module with links to location maps
HSC Main Database Module with new and updated data for chemical species
HSC Main Menu with Sub Menu
Many minor improvements and bug fixes
Hyperchem 是一款以高品質、靈活易操作而聞名的分子類比軟體。HyperChem 是複雜分子模型的建立環境,它以品質、彈性和容易使用著稱。HyperChem 以3D的圖形和動畫來顯示量子化學的計算、分子力學和力學。比起其他應用程式,HyperChem 有更多建立分子模型的工具。通過3D對量子化學計算,分子力學及動力學進行模擬。Hyperchem為您提供比其他Windows軟體更多的類比工具:圖形介面,半經驗計算方法(AM1,PM3等),UHF,RHF和密度泛函。可進行單點能,幾何優化,分子軌道分析,蒙特卡羅和分子力學計算,預測可見-紫外光譜。
HyperChem Release 8.0 incorporates even more powerful computational chemistry tools than ever before, as well as supporting multiple third-party applications. Its drawing and rendering capabilities and ease of use are standards for the industry.
In spite of the fact that HyperChem has extensive and elegant number crunching capabilities, it can’t be all things to all computational chemists. With Release 8, an effort to enable HyperChem as a universal component in computational chemistry begins. Release 8 includes an interface to six third-party packages that are in common use in computational chemistry. None of these packages includes a native graphical user interface. Each benefits from the capabilities of HyperChem and each set of users now has capabilities never imagined before. Now PC Gamess, WinGamess, PQS, Q-Chem, Gaussian, and Mopac2007 can all be transparently executed by HyperChem. Now each of these can act as a computational engine for HyperChem. They add to the large number of native omputational engines already in HyperChem, such as HyperGauss, HyperDFT, etc. The world just got easier.