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gaussian | 量子化学综合软件包

Gaussian软件是目前计算化学领域内流行、应用范围广的综合性量子化学计算程序包。Gaussian软件基于量子力学而开发,它致力于把量子力学理论应用于实际问题,它可以通过一些基本命令验证和预测目标体系几乎所有的性质。其可执行程序可在不同型号的大型计算机,超级计算机,工作站和个人计算机上运行,并相应有不同的版本。此外,可视化软件GaussView的发布及计算机的快速发展更是大大降低了理论计算的门槛,使得各领域研究者能够轻松使用Gaussian研究和分析各种科学问题。


 Gaussian能够过渡态能量和结构、键和反应能量、分子轨道、原子电荷的电势、振动频率、红外和拉曼光谱、核磁性质、极化率和超级化率、热力学性质、反应路径,计算可以对体系的基态或激发态执行。可以预测周期体系的能量,结构和分子轨道。因此,Gaussian可以作为功能强大的工具,用于研究许多化学领域的课题,例如取代基的影响,化学反应机理,势能曲面和激发能等等。


目前Gaussian新的版本是Gaussian 16 。

 

Gaussian软件能够研究诸多的科学问题,例如:


1、化学反应过程,如稳态及过渡态结构确定、反应热、反应能垒、反应机理及反应动力学等;


2、各类型化合物稳态结构的确定,如中性分子、自由基、阴、阳离子等;


3、各种谱图的验证及预测,如IR, Raman, NMR, UV/Vis, VCD, ROA, ECD, ORD, XPS, EPR, Franck-Condon及超精细光谱等;


4、分子各种性质,如静电势、偶极矩、布居数、轨道特性、键级、电荷、极化率、电子亲和能、电离势、自旋密度、电子转移、手性等;


5、热力学分析,如熵变、焓变、吉布斯自由能变、键能分析及原子化能等;


6、分子间相互作用,如氢键及范德华作用;


7、激发态,如激发态结构确定、激发能、跃迁偶极矩、荧光光谱、磷光光谱、势能面交叉研究等;


Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 16 is licensed for a wide variety of computer systems. All versions of Gaussian 16 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.


Gaussian 16 brings a variety of new methods, property predictions and performance enhancements. Details about many of them are given elsewhere in this brochure.


Modeling Excited States


  • Analytic frequency calculations for the time-dependent (TD) Hartree-Fock and DFT methods, including ONIOM electronic embedding fully coupled with the environment of the MM region, without additional approximations 


  • Geometry optimizations with the high accuracy EOM-CCSD method (analytic gradients) 


  • Anharmonic analysis for calculating IR, Raman, VCD and ROA spectra. 


  • Calculations in solution take the interaction between the excitation and the solvent field fully into account.


  • Vibronic spectra prediction.


  • Chiral spectroscopies: electronic circular dichroism (ECD) and circularly polarized luminiscence (CPL) .


  • Modeling of resonance Raman spectroscopy.


  • Computation of electronic energy transfer (EET).


  • Ciofini’s excited state charge transfer diagnostic (DCT).


  • EOM-CCSD solvation interaction models of Caricato.



New Methods


  • Many DFT functionals have been added to Gaussian since the initial release of G09, including APFD, functionals from the Truhlar group (most recently MN15 and MN15L) and PW6B95 & PW6B95D3 .


  • Additional double-hybrid methods: DSDPBEP86 , PBE0DH, PBEQIDH.


  • Empirical dispersion for a variety of functionals, using the schemes of Grimme (GD2, GD3, GD3BJ) and others.


  • The PM7 semi-empirical method, both in the original formulation, and with modifications for continuous potential energy surfaces .




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