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Spartan 18 | 分子计算建模软件

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优秀的分子计算建模软件            

· Spartan分子建模软件包18版本已正式发布        


Spartan原厂提供了一批学生用户试用的License,如果有希望了解该软件的客户可联系我们申请试用的License。同时商业版也可以通过睿驰科技向原厂申请试用的软件License。


2018年09月,Wavefunction, Inc.已正式发布了Spartan 18版本,在新的版本中,新增了很多功能,详见


Spartan 设计用来解决化学和相关领域日益增加的化学计算需求。并由Wave公司跟Q-Chem公司合作开发。经过两个公司的合作开发,使Spartan对于初学者更加容易学习和使用,Spartan主要用于分子力学、半经验方法计算(semi-empirical)以及哈特里福克(Hartree-Fock)方程计算,并且拥有各种各样的图形处理模块、全范围密度函数模型和广泛使用的以Wavefun为基础的Hartree-Fock模型。以上所有模型都使用目前很健全的算法实现,并且在Intel跟AMD多核处理器上表现出很高的性能。
 
Spartan专门设计给化学家来使用,但是不仅仅是已经很熟悉分子力学跟量子化学计算模型的化学家,对于缺乏相关经验的但是很想使用相关计算(比如做核磁共振光谱学实验)化学家来说同样很容易使用。Spartan的设计正是要想使用者更容易的使用现代分子力学跟量子化学模型来进行计算,并得出结果。这样的设计也使得Spartan软件明细的区别于其他软件。

Spartan 18 支持的操作系统
 Windows 支持
 Macintosh 即将支持
 Linux 即将支持


软件操作系统要求

WINDOWS

• Intel or AMD only

• Windows 7, 8.1, or 10**

• 128 GB disk space or higher (SSD recommended)

• 4 GB of RAM (at least 2GB RAM per core)


MACINTOSH

• Intel-based Macintosh only

• OS X 10.10, 10.11, 10.12, or 10.13

• 128 GB disk space or higher (SSD recommended)

• 4 GB RAM (at least 2GB of RAM per core)


英文简介

Spartan’18 Parallel Suite is the latest version of Wavefunction’s Spartan line of molecular modeling software for research and education, representing a significant improvement in access to modern computational methods while new interface developments add to Spartan’s legacy of user-friendliness. In the latest release, particular attention has been given to the properties of flexible molecules and to NMR spectra. New and improved features include:


AUTOMATED CONFORMATIONAL ANALYSIS

A multi-step recipe for obtaining accurate Boltzmann distributionshas been implemented. Combining MMFF, Hartree-Fock, and density functional models, Boltzmann distributions are ultimately obtained from either B97M-V/6-311+G(2df,2p)[6-311G*] energies with B3LYP/ 6-31G* geometries or wB97X-V/6-311+G(2df,2p)[6-311G*] energies with wB97X-D/6-31G* geometries. User-customization is available for theoretical models used to obtain geometry and energy.


AUTOMATED NMR FOR FLEXIBLE MOLECULES

Automated conformational analysis along with NMR chemical shift calculations from empirically corrected B3LYP/6-31G* or wB97X-D/6-31G* models provide Boltzmann-averaged NMR spectra for flexible molecules。


DP4 SUPPORT

The DP4 measure is available to determine the best match of calculated and experimental NMR chemical shifts from

among a selection of stereo/ regio isomers (or the Boltzmann averaged NMR of each isomer) using either B3LYP/6-31G* or wB97X-D/6-31G* models。


COUPLING CONSTANTS

Two, three, four and higher-bond HH, CH and CC coupling constants may be calculated in full or by using only the Fermi contact term. CH coupling constants allow calculation of realistic 2D HMBC plots. For backward compatibility, three-bond HH coupling constants from an extended form of the Karplus equation remain available.


2D SKETCHES FROM 3D STRUCTURES

3D to 2D structure conversion is available and resulting 2D sketches may be copied/pasted into spectra and plots.


MODERN COMPUTATIONAL METHODS


Spartan’18 Parallel Suite provides convenient access to a number of important computational methods, with emphasis on density functional models among them:


  • GGA functionals。 B86PW91, BLYP,BPW91, B97-D2, SOGGA11, PBE-D3,VV10

  • GH-GGA functionals. B3LYP,B3LYP-D3, EDF2, B3PW91, B97-3,MPW3LYP, SOGGA11-X

  • RSH-GGA functionals。 wB97X-D,wB97X-V, wB97X, CAM-B3LYP, N12-SX,LC-VV10

  • mGGA functionals. B97M-V, M06-L,BMK, M11-L, TPSS-D3

  • GH-mGGA functionals。 M06-2X, M06, M08-HX, M08-SO, MPW1B95

  • RSH-mGGA functionals. M11, wB97M-V, MN12-SX


Among the wave function based or correlated models are QCISD,QCISD(T), CCSD and CCSD(T) as well as the electric component of G3,G3(MP2), G4 and G4(MP2)。


Available basis sets include the full range of Pople sets, the widely-used Dunning correlation consistent sets, and Ahlrich/Weigend def2 sets.Triple-ζ basis sets are now available for transition metals and lanthanides,allowing improved reaction energy calculations. The dual basis setapproximation may be employed with double-ζ and larger basis sets,

leading to an order of magnitude reduction in computation time.


From menus:

Pople: STO-3G, 3-21G, 6-31G*, 6-31G**, 6-31+G**, 6-311G**, 6-311+G**,6-311G(2d,p), 6-311+G(2d,p), 6-311+G(2df,2p), 6-311+G(3df,2p);additional variations on the underlying 6-31G and 6-311G basis sets may be specified


Dunning: cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, aug-cc-pVTZ, cc-pVQZ,aug-cc-pVQZ


Ahlrichs/Weigend: def2-SV(P), def2-SVPD, def2-TZVP, def2-TZVPPD, def2-QZVP, def2-QZVPPD…


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