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2021年03月，Wavefunction, Inc.已正式發(fā)布了Spartan 20版本，在新的版本中，新增了很多功能，詳見鏈接。
Spartan 設(shè)計(jì)用來解決化學(xué)和相關(guān)領(lǐng)域日益增加的化學(xué)計(jì)算需求。并由Wave公司跟Q-Chem公司合作開發(fā)。經(jīng)過兩個(gè)公司的合作開發(fā)，使Spartan對(duì)于初學(xué)者更加容易學(xué)習(xí)和使用，Spartan主要用于分子力學(xué)、半經(jīng)驗(yàn)方法計(jì)算（semi-empirical）以及哈特里?？?Hartree-Fock)方程計(jì)算，并且擁有各種各樣的圖形處理模塊、全范圍密度函數(shù)模型和廣泛使用的以Wavefun為基礎(chǔ)的Hartree-Fock模型。以上所有模型都使用目前健全的算法實(shí)現(xiàn)，并且在Intel跟AMD多核處理器上表現(xiàn)出很高的性能。
Spartan專門設(shè)計(jì)給化學(xué)家來使用，但是不僅僅是已經(jīng)很熟悉分子力學(xué)跟量子化學(xué)計(jì)算模型的化學(xué)家，對(duì)于缺乏相關(guān)經(jīng)驗(yàn)的但是很想使用相關(guān)計(jì)算（比如做核磁共振光譜學(xué)實(shí)驗(yàn)）化學(xué)家來說同樣很容易使用。Spartan的設(shè)計(jì)正是要想使用者更容易的使用現(xiàn)代分子力學(xué)跟量子化學(xué)模型來進(jìn)行計(jì)算，并得出結(jié)果。
Spartan 20和Spartan光譜和屬性數(shù)據(jù)庫現(xiàn)在可用于Windows，Mac和Linux。優(yōu)雅的新界面=“觸手可及的化學(xué)物質(zhì)”背后的各種現(xiàn)代計(jì)算模型。
適用于Windows，Macintosh和Linux的Spartan 20
用于工業(yè)和學(xué)術(shù)界化學(xué)研究的桌面程序的新版本。業(yè)務(wù)中直觀的用戶界面提供了完整的理論模型。增強(qiáng)，完善和更快的速度。Spartan 20許可證配置為利用多達(dá)16個(gè)內(nèi)核來執(zhí)行選擇任務(wù)以及Spartan Spectra和Properties數(shù)據(jù)庫，并能夠充當(dāng)計(jì)算服務(wù)器，來處理其他Spartan許可證或iSpartan應(yīng)用程序（在IPad上，iPhone或IPod Tounch）。
隨著計(jì)算能力和性能的提高，NMR化學(xué)位移準(zhǔn)確度的提高，以及新的數(shù)據(jù)挖掘和分析功能，每個(gè)作業(yè)至多可訪問16個(gè)核，而Spartan 20則將“化學(xué)盡在您的指尖”。
超過16個(gè)內(nèi)核的許可證可用于為具有32個(gè)以上內(nèi)核的HPC系統(tǒng)提供完全并行化。
Windows系統(tǒng)要求
Intel或AMD處理器（僅64位）
4GB內(nèi)存
Windows 7/8.1或10
128GB 或更高的磁盤空間（建議使用SSD）
Macintosh系統(tǒng)要求
僅基于Intel的Macintosh
4GB RAM或更高
OS X 10.12、10.13、10.14、10.15、11.X
128GB或更大的磁盤空間（建議使用SSD）
Linux系統(tǒng)要求
Intel或AMD處理器（僅64位）
4GB RAM
Linux RHEL 7，CentOS 7，Ubuntu 16.04/18.04 LTS
128 GB或更高的磁盤空間（建議使用SSD）
英文簡介
Spartan' 20 and the Spartan Spectra & Properties Database are now available for Windows, Mac, &Linux. A wide range of modern computation models behind an elegant state-of-the-art interface="Chemistry at you Fingertips"
Spartan' 20 for Windows, Macintosh and Linux
The latest release of the ultimate desktop application for chemistry research in industry and academic. A full range of theoretical models are available from the most intuitive user interface in the business.
Enhanced, Refined, and Faster than ever. Spartan' 20 license and the ability to act as a Computational Server for jobs submitted from other Spartan licenses, or iSpartan apps (on the iPad, iPhone, or iPod Touch).
A greater than 16 core license is available to provide full parallelization for HPC systems with 32+ cores.
New in Spartan' 20 Parallel Suite
NMR.
Boltzmann Averaged NMR. A new， simplified (and order of magnitude faster) protocol for calculating NMR chemical shifts for conformationally-flexible molecules, has been implemented. This replaces the accurate calculation of Boltzmann weights (the slow step in the protocol released in Spartan' 18) by choosing from among "reasonable" lowenergy confoemers providing proton and 13C chemical shifts that best match experimental values.
Coupling Constants. Empirical relationship for 2 and 3-bond CH coupling constants based on comparisons of calculated coupling constants (previously available in Spartan' 18), with experimental data. Whereas, empirical (Karplus-like) relationships for 3-bond HH coupling constants have long been avaliable(including in Spartan), this provides (to our knowledge) previously unavailable and analogous but much more complicated relationships for CH coupling constants.
2D NMR Spectra. 2D NMR spectra, COSY (proton vs. proton) and (more importantly) HMBC (13C vs. proton), based on calculated chemical shifts and either calculated or empirical estimated HH and CH coupling constants. 2D displays with or without experimentsl couplings.
Databases.
Natural Products Database. A Database of natural products with conformationslly averaged calculated NMR spectra and experimental spectra. Now about 3,500 compounds (and growing. This is being updated with new literature, so it will grow modestly in the comingyears.
Spartan Spectra & Properties Database (SSPD). The Spartan Spectra & Properties Database (SSPD) subset (installed automatically with the program) has been expanded to include IR frequencies from the ωB97X-D/6-31G* model structures. The full 300,000+ database (separate installation) now includes energies from the ωB97X-V/6-311+G（2df,2p）energies (as a property). These energies are accessible from the Molecule Properties and the Resctions dialogues.
Infrastructure.
The additional capabilities related to input of experimental coupling constants and comparisom/confirmation associated with calculated values have resulted in a new menu called Spectra Data. Future development plans also include the ability to input IR, Raman, and UV/vis data.
Graphocal Interface
Generate Isomers. A new tool provides automatic stereoisomer/regioisomer elaboration. The input consists of a single molecule (ismoer) with appropriate markers to indicate centers to be inverted (leading to stereoisomers) and bonds to be modified (leading to regioisomers). The result is a list of isomers. This list can then be submitted as a/an:
Equilibrium Conformer calculation leading to a list of the best conformer of each isomer
Conformer Distribution calculation leading to Boltzmann weighted conformer lists for each isomer
Equilibrium Geometry calculation 2D Drawing (from the Sketch builder) have been improved to allow for a more user friendly option for increasing bond count (single to double, double to triple). We have also made improvements to designation of stereochemistry via wedges, user can instantly build with wedges, rather than having to modify an existing bond. Visyalization of calculated HH and CH couplings have been implemented in 2D and 3D. User input of experimental shifts in 2D has also been implemented.
Output Summary. This HTML presentation format has been improved resulting in an order or magnitude(or more) speed increase as some data tables are calculated on-the-fly upon opening.
Computational Enhancements.
Parallel Processing
Aside from NMR and frequencies, we have made improvements to parallel performace which previously saw a performance plateau at around 10 cores. This now begins to plateau at around 15 cores (energy and geometry calculations). The plateau will become more and more relevant as the number of cores in chips that are readily available continues to increase (one can now access 32 and 64 core chips and this may extend to t 128 and 256 core chips in the not too distant future. Modest improcements to parallel performance of the frequency code have been implemented. Future development efforts include a parallelization of the NMR code.
Spartan' 20 Parallel Suite will take advantage of up to 16 cores for parallel jobs, with the option to license > 16 cores as well (for high performance multicore systems), and will include our implementation of the latest Q-Chem version (5.2.1 at the time this list was comliled) and is the result of continued collaboration (begun with the release of Spartan' 02 in 2002). Through this collabration our custpmers benefit from both GUI and computational enhancements in the Spartan code-base, as well as a growing range of computational approaches and modern computational methods included in Q-Chem.
