（電子模型套件）Wavefunction Spartan 14 v1.1.2

SpartanModel是一個「電子模型套件」 。利用電腦技術， SpartanModel置換使用過去幾代的有機化學學生的「塑料模型」 ，並延伸了實用
分子模型在化學education.Spartan學生版是一個嚴重的分子建模軟體包進行教學和學習，化學。結合斯巴達的易於使用的圖形介面有針對性的一套計算引擎，對學生版提供了基本的分子模擬公用事業配套的有機化學課程。斯巴達基本版內含全套分子力學和量子化學方法，透過內含哈特裡 – 福克從頭算方法，後面的前沿斯巴達圖形使用者介面，提供強大的計算就在您的指尖。這個版本的斯巴達是最常用的學術電腦實驗室。 Spartan'14是提供了最先進的版本。最新Spartan'14版本提供報價包括在斯巴達基本版的所有功能和方法，並與Q-化學合作，提供全方位的後期哈特裡 – 福克方法，內含密度泛函，穆勒Plesset ， Theremochemistry食譜（內含中新T1的過程） ，以及關聯先進的分類方法。 Spartan'14是在學術，政府用佔主導地位的版本，和商業研究。

憑藉無與倫比的可視化及從單一使用者介面友好訪問的有據可查的計算模型庫，斯巴達提供分子模擬化學家到處的全部力量。構象分析，化學反應，頻譜分析，及從國家的最先進的化學軟體提供給您的筆記本電腦，桌上型，以及高效能電腦的原子和分子特性的主機。

圖形使用者介面功能：
對於多個開啟的文件索引片為基礎的可視化選項
為使用者特殊的圖示顯示工具列的自訂選項
軌道能量圖提供的佔用和未佔用分子軌道顯示，從一個單一的，便捷的能源示意圖表訪問
精緻的表面對話，與最常用的圖形模型的新選單
通過表面效能對話訪問的面裁剪功能容許內定的可視化圖形計算模型
計算選取區功能變數功能為通過表面有產者對話訪問的合成圖
定量構效關係和分子屬性對話框可用熱力學性質
獲得Spartan光譜和有財產資料庫（ SSPD）內含紅外光譜和核磁共振光譜，分子和原子屬性，定量構效關係的描述
核磁共振光譜顯示現在內含DEPT ， HSQC ， HMBC和
可用於斯巴達分子資料庫（ SMD ）和Spartan光譜和有財產資料庫（ SSPD）資料挖掘，統計分析，並繪製功能
公式編輯器對話框容許使用者很容易地指定了Spartan分子資料庫的自訂查詢（ SMD ）和Spartan光譜和有財產資料庫（ SSPD）
自動名稱維基百科的搜尋可以從資料庫預覽對話

SpartanModel is an "Electronic Model Kit". Making use of computer technology, SpartanModel replaces the "plastic models" used by past generations of organic chemistry students, and extends the utility
of molecular models in chemistry education.Spartan Student Edition is a serious molecular modeling package for teaching, and learning, chemistry. Combining Spartan's easy-to-use graphical interface with a targeted set of computational engines, the Student Edition provides fundamental molecular modeling utilities supporting the Organic Chemistry curriculum. Spartan Essential Edition includes a full range of molecular mechanics and quantum chemical methods, up through and including Hartree-Fock Ab Initio methods, behind the cutting-edge Spartan GUI, putting powerful calculations at your fingertips. This version of Spartan is most commonly used in academic computer labs. Spartan'14 is the most sophisticated version offered. The latest Spartan'14 release offers offers all features and methods included in the Spartan Essential Edition, and in collaboration with Q-Chem, provides a full range of post-Hartree-Fock methods including Density Functional, Moller Plesset, Theremochemistry recipes (including the new T1 procedure), and an assortment of Advanced Correlated approaches. Spartan'14 is the dominant version used in academic, government, and commercial research.

With unsurpassed visualization & a library of well documented computational models accessed from in a single user-friendly interface, Spartan delivers the full power of molecular modeling to chemists everywhere. Conformational analysis, chemical reactions, spectral analysis, & a host atomic and molecular properties are provided from state-of-the-art chemistry software for your laptop, desktop, and high performance computer.

Graphical User Interface Features:
Tab-based visualization option for multiple open documents
Tool-bar customization options for display of user-specified icons
Orbital Energy Diagram provides display of occupied and unoccupied molecular orbitals, accessible from a single and convenient energy diagram table
Refined Surfaces Dialogue, with a new menu for most commonly used graphical models
Surface Clipping feature accessed via Surface Properties Dialogue allows for visualization inside calculated graphical models
Calculation of Selected Area feature for composite maps accessed via the Surface Propertied Dialogue
QSAR and Thermodynamic properties available in the Molecule Properties Dialogue
Access to the Spartan Spectra and Propertied Database (SSPD) including IR and NMR spectra, molecular and atomic properties, and QSAR descriptors
NMR Spectra Display now includes DEPT, HSQC, and HMBC
Datamining, Statistical Analysis, and Plotting features available for the Spartan Molecular Database (SMD) and Spartan Spectra and Propertied Database (SSPD)
Formula Editor Dialogue allows user to easily specify custom queries of the Spartan Molecular Database (SMD) and Spartan Spectra and Propertied Database (SSPD)
Automatic Name Search of Wikipedia available from the Database Preview Dialogue

New Computational Enhancements:
Calculation of Raman frequencies and intensities, Display of Raman Spectra for Hartree-Fock and DFT models
Correction scheme for calculated NMR chemical shifts (EDF2 model) provides accuracy to ~ 1.7-1.8 ppm
The T1 thermochemical recipe has been extended to incorporate molecules containing silicon and phosphorous
Gradients have been implemented for RI-CIS(D
) allowing for equilibrium geometries of excited states
Vibrational frequencies have been parallelized for Hartree-Fock and DFT (parallel version only)
Raman spectra can be calculated for Hartree-Fock and DFT
Full 64-bit implementation has been completed and is available for Windows and Linux