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《量子化学软件包》(Gaussian 09 )v7.0 Rev A.02[压缩包]

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  • 摘要:
    发行时间2011年
    语言英文
  • 时间: 2012/01/14 17:53:36 发布 | 2012/01/14 20:15:46 更新
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中文名量子化学软件包
英文名Gaussian 09
资源格式压缩包
版本v7.0 Rev A.02
发行时间2011年
语言英文
简介

IPB Image

GAUSSIAN是一个量子化学软件包,它是目前应用最广泛的计算化学软件之一,其代码最初由理论化学家、1998年诺贝尔化学奖得主约翰·波普爵士编写,其名称来自于波普在软件中所使用的高斯型基组。使用高斯型基组是波普为简化计算过程缩短计算时间所引入的一项重要近似。Gaussian软件的出现降低了量子化学计算的门槛,使得从头计算方法可以广泛使用,从而极大地推动了其在方法学上的进展。最初,Gaussian的著作权属于约翰·波普供职的卡内基梅隆大学,目前其版权持有者是Gaussian, Inc.公司

Gaussian 09是Gaussian系列产品的最新版本,用来进行电子结构计算。Gaussian 09是化学家、化学工程师、生化学家、物理学家的得力工具,能广泛应用于化学研究领域。


详细介绍:

Gaussian 是进行半经验计算和从头计算量子化学软件,可以研究:
分子能量和结构
过渡态的能量和结构
化学键以及反应能量
分子轨道
偶极矩和多极矩
原子电荷和电势
振动频率
红外和拉曼光谱
NMR
极化率和超极化率
热力学性质
反应路径

基于量子力学的基本原理,Gaussian能预测能量、分子结构、分子的振动频率以及各种分子性质。Gaussian可以计算各种条件下的分子或化学反应体系,无论化合物处于稳态或处于试验无法观察到的过渡态。


Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is licensed for a wide variety of computer systems. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.

The Gaussian 09 versions for Windows computers and Power-PC-based Mac OS X computers are known as Gaussian 09W and Gaussian 09M (respectively). Gaussian 09 for Intel-based Mac OS X computers is generally licensed in the same way as other Linux/UNIX versions. A single-CPU 32-bit version is also available as a shrink-wrap licensed product which is known as Gaussian 09IM.

All Linux/UNIX versions of Gaussian 09 can run on single CPU systems and in parallel on shared-memory multiprocessor systems. Gaussian 09W is available in separate single CPU and multiprocessor versions. Gaussian 09M is available in a single-CPU version only. For cluster and network parallel execution, the Linda parallel computing environment software must also be licensed. An updated version of Linda is required for all versions of G09.

What's New in Gaussian 09

New Features, New Chemistry

Gaussian 09 offers new features and performance enhancements which will enable you to model molecular systems of increasing size, with more accuracy, and/or under a broader range of real world conditions. We will introduce you to the most important of these capabilities here. For more information, consult the Gaussian 09 User's Reference, which is also available online here.

Model Reactions of Very Large Systems with ONIOM

Gaussian's ONIOM facility offers 2 and 3 layer ONIOM calculations using any applicable method for any layer and supporting both MO:MM and MO:MO models. All molecular properties can be predicted by ONIOM calculations, and standard program features are all supported (e.g., wavefunction stability calculations).

The ONIOM facility has been significantly enhanced in Gaussian 09 [1-4,40]. For example, it now includes electronic embedding for MO:MM transition structure optimizations and frequency calculations (whereby the electrostatic properties of the MM region are taken into account during computations on the QM region). It also provides a fast, reliable optimization algorithm that takes the coupling between atoms in the model system and those only in the MM layer into account and uses microiterations for the latter between traditional optimization steps on the model system. Gaussian 09 provides many additional enhancements to the ONIOM facility, including the following:
Transition state optimizations.
Much faster IRC calculations [37-39].
Analytic frequency calculations including electronic embedding, with a specialized algorithm for very large MM regions.
Calculations in solution.
Enhanced customizable MM force fields.
New implementations [5] of AM1, PM3, PM3MM, PM6 and PDDG semi-empirical methods with true analytic gradients and frequencies.
A powerful, flexible facility for constructing ONIOM initial guesses using different guesses for each layer, including the results of previous calculations.
General performance enhancements.

Study Excited States in the Gas Phase and in Solution

Gaussian 09 includes many new features for studying excited state systems, reactions and processes:
Analytic time-dependent DFT (TD-DFT) gradients, allowing for DFT-quality optimizations for excited state structures [6-7,36].
The equations of motion coupled cluster singles and doubles (EOM-CCSD) method [8-12,40], a high accuracy method comparable to CCSD for the ground state.
State-specific solvation excitations and de-excitations [13-14].
Franck-Condon and Herzberg-Teller analyses (and FCHT) [15-18].
Full support for CIS and TD-DFT calculations in solution (equilibrium and non-equilibrium) [7,19-20].

Enhanced Solvent Effects Capabilities

Gaussian 09 provides significantly enhanced solvation features [13-14,21,41]. In addition to the excited state features mentioned above, the SCRF facility also includes a new implementation incorporating a continuous surface charge formalism that ensures continuity, smoothness and robustness of the reaction field, and which also has continuous derivatives with respect to atomic positions and external perturbing fields. This results in faster, more reliable optimizations (comparable in job time to ones in the gas phase) and accurate frequency calculations in solution. Gaussian 09 also provides the SMD method for predicting absolute solvation energies and partition coefficients [22].

Additional Spectra Prediction
Analytic HF and DFT first hyperpolarizabilities and numeric second hyperpolarizabilities.
Analytic static and dynamic Raman intensities (HF and DFT).
Analytic dynamic ROA intensities (HF and DFT) [23-28].
Enhanced anharmonic frequency calculations [29-30].

New and Enhanced Methods
Analytic gradients for the Brueckner Doubles (BD) method [31].
Many new DFT functionals, including ones incorporating long range corrections, empirical dispersion, and double hybrids. See this page.
Restricted open shell (RO) calculations for MP3 and MP4 energies [32-34] and CCSD energies [35].
New implementations [5] of AM1, PM3, PM3MM, PM6 and PDDG semi-empirical methods with true analytic gradients and frequencies. Semi-empirical parameters also fully customizable. Solvent effects are also supported with these methods.

Ease-of-Use Features
Reliable restarts of many more calculation types.
Freezing atoms by type, fragment, ONIOM layer and/or PDB residue.
Selecting and sorting normal modes of interest during a frequency calculation, and saving and reading normal modes to and from the checkpoint file.
Saving post-SCF amplitudes to the checkpoint file for future reuse as the initial guess for a calculation with a larger basis set.
Population analysis of individual orbitals.
Fragment-based initial guess and population analysis.
Support for PDB information: atom and residue names, residue numbers, chain IDs, and secondary structures.

Performance Improvements

We have made substantial performance improvements throughout the program. Some of the largest speedups include optimizations for large molecules, frequency calculations on large molecules (as much as 16x in parallel), IRC calculations (~3x faster), and optical rotations (~2x faster).

Selected References

For space reasons, the following list includes primarily recent references, especially for enhancements to previously released capabilities. See the Gaussian 09 User's Reference for comprehensive citation lists for all program features.1 T. Vreven, M. J. Frisch, K. N. Kudin, H. B. Schlegel, and K. Morokuma, Mol. Phys., 104 (2006) 701.
2 T. Vreven and K. Morokuma, in Annual Reports in Computational Chem., Ed. D. C. Spellmeyer, Vol. 2 (Elsevier, 2006) 35.
3 F. Clemente, T. Vreven, and M. J. Frisch, in Quantum Biochemistry, Ed. C. Matta (Wiley VCH, 2008).
4 T. Vreven and K. Morokuma, in Continuum Solvation Models in Chemical Physics, Ed. B. Mennucci and R. Cammi (Wiley, 2008).
5 M. J. Frisch, G. Scalmani, T. Vreven, and G. Zheng, Mol. Phys., 107 (2009) 881.
6 F. Furche and R. Ahlrichs, J. Chem. Phys., 117 (2002) 7433.
7 G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, and V. Barone, J. Chem. Phys., 124 (2006) 094107: 1.
8 H. Koch and P. Jørgensen, J. Chem. Phys., 93 (1990) 3333.
9 J. F. Stanton and R. J. Bartlett, J. Chem. Phys., 98 (1993) 7029.
10 H. Koch, R. Kobayashi, A. Sánchez de Merás, and P. Jørgensen, J. Chem. Phys., 100 (1994) 4393.
11 M. Kállay and J. Gauss, J. Chem. Phys., 121 (2004) 9257.
12 M. Caricato, G. W. Trucks and M. J. Frisch, J. Chem. Phys., in press.
13 R. Improta, V. Barone, G. Scalmani, and M. J. Frisch, J. Chem. Phys., 125 (2006) 054103: 1.
14 R. Improta, G. Scalmani, M. J. Frisch, and V. Barone, J. Chem. Phys., 127 (2007) 074504: 1.
15 V. Barone, J. Bloino, M. Biczysko, and F. Santoro, J. Chem. Theory and Comput., 5 (2009) 540.
16 F. Santoro, R. Improta, A. Lami, J. Bloino, and V. Barone, J. Chem. Phys., 126 (2007) 084509: 1.
17 F. Santoro, A. Lami, R. Improta, and V. Barone, J. Chem. Phys., 126 (2007) 184102.
18 F. Santoro, A. Lami, R. Improta, J. Bloino, and V. Barone, J. Chem. Phys., 128 (2008) 224311.
19 R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A, 104 (2000) 5631.
20 M. Cossi and V. Barone, J. Chem. Phys., 115 (2001) 4708.
21 J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev., 105 (2005) 2999.
22 A. V. Marenich, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. B, 113 (2009) 6378.
23 T. Helgaker, K. Ruud, K. L. Bak, P. Jørgensen, and J. Olsen, Faraday Discuss., 99 (1994) 165.
24 R. K. Dukor and L. A. Nafie, in Encyclopedia of Analytical Chemistry: Instrumentation and Applications, Ed. R. A. Meyers (Wiley & Sons, Chichester, 2000) 662.
25 K. Ruud, T. Helgaker, and P. Bour, J. Phys. Chem. A, 106 (2002) 7448.
26 L. D. Barron, Molecular Light Scattering and Optical Activity, 2nd ed. (Cambridge University Press, Cambridge, UK, 2004).
27 A. J. Thorvaldsen, K. Ruud, K. Kristensen, P. Jørgensen, and S. Coriani, J. Chem. Phys., 129 (2008) 214108.
28 J. R. Cheeseman, G. S. Scalmani, and M. J. Frisch, in prep.
29 V. Barone, J. Chem. Phys., 120 (2004) 3059.
30 V. Barone, J. Chem. Phys., 122 (2005) 014108: 1.
31 R. Kobayashi, N. C. Handy, R. D. Amos, G. W. Trucks, M. J. Frisch, and J. A. Pople, J. Chem. Phys., 95 (1991) 6723.
32 P. J. Knowles, J. S. Andrews, R. D. Amos, N. C. Handy, and J. A. Pople, Chem. Phys. Lett., 186 (1991) 130.
33 W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett., 187 (1991) 21.
34 W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, J. Chem. Phys., 97 (1992) 6606.
35 J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys., 98 (1993) 8718.
36 M. Caricato, B. Mennucci, J. Tomasi, F. Ingrosso, R. Cammi, S. Corni, and G. Scalmani, J. Chem. Phys., 124 (2006) 124520.
37 H. P. Hratchian and H. B. Schlegel, in Theory and Applications of Computational Chemistry: The First 40 Years, Ed. C. E. Dykstra, G. Frenking, K. S. Kim, and G. Scuseria (Elsevier, Amsterdam, 2005) 195.
38 H. P. Hratchian and H. B. Schlegel, J. Chem. Phys., 120 (2004) 9918.
39 H. P. Hratchian and H. B. Schlegel, J. Chem. Theory and Comput., 1 (2005) 61.
40 M. Caricato, T. Vreven, G. W. Trucks, M. J. Frisch and K. B. Wiberg, J. Chem. Phys., 131 (2009) 134105.
41 G. Scalmani and M. J. Frisch, in prep.



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                     Gaussian.09.v7.0.Rev.A.02.Cracked-EAT    



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    ±  PROG TYPE ...: SCIENTIFIC                                     ±    
     °  LANGUAGE ....: ENGLISH                                        °     
        RELEASE DATE.: 2012-01-08                                           
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     °   CRACKER ......: TEAM EAT                                       °     
         PROTECTION ...: SERIAL                                               
         DIFFICULTY ...: GUESS!                                               
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         PACKAGER ....: TEAM EAT                                              
         FORMAT ......: ZIP/RAR                                               
         ARCHIVE NAME.: eatg0901.zip                                          
         No OF DISKS .: [XX/40]                                               
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         REQUIREMENTS .: WinXP/Vista/Win7                                     
         PRICE ........: $4,500.00                                            
         WEBSITE.......: http://www.gaussian.com/g_prod/g09.htm               
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                                                                             
             Gaussian 09 is the latest version of the Gaussian                
             series of electronic structure programs, used by                 
             chemists, chemical engineers, biochemists,                       
             physicists and other scientists worldwide. Starting              
             from the fundamental laws of quantum mechanics,                  
             Gaussian 09 predicts the energies, molecular                     
             structures, vibrational frequencies and molecular                
             properties of molecules and reactions in a wide                  
             variety of chemical environments. Gaussian 09's                  
             models can be applied to both stable species and                 
             compounds which are difficult or impossible to                   
             observe experimentally (e.g., short-lived                        
             intermediates and transition structures).                        
                                                                              
             Gaussian 09 provides the most advanced modeling                  
             capabilities available today, and it includes many               
             new features and enhancements which significantly                
             expand the range of problems and systems which can               
             be studied. With Gaussian 09, you can model larger               
             systems and more complex problems than ever before,              
             even on modest computer hardware.                                
                                                                              
                                                                              
             What sets Gaussian 09 apart from other programs?                 
                                                                              
             * Gaussian 09 produces accurate, reliable and                    
               complete models without cutting corners.                       
             * A wide variety of methods makes Gaussian 09                    
               applicable to the full range of chemical                       
               conditions and problem sizes and across the entire             
               periodic table.                                                
             * Gaussian 09 provides state-of-the-art performance              
               in single CPU, multiprocessor/multicore and                    
               cluster/network computing environments.                        
             * Setting up calculations is simple and                          
               straightforward, and even complex techniques are               
               fully automated. The flexible, easy-to-use options             
               give you complete control over calculation details             
               when needed.                                                   
             * Results from all calculation types are presented               
               in natural and intuitive graphical form by                     
               GaussView 5.                                                   
                                                                              
                                                                              
             What is unique about Gaussian 09's ONIOM features?               
                                                                              
             * Many programs now include some version of MO:MM                
               models. However, Gaussian 09's ONIOM facility is               
               far more advanced in many important ways:                      
             * It is a general facility allowing you to use any               
               method for any layer, supporting both MO:MM and                
               MO:MO models. Gaussian 09's new implementations of             
               semi-empirical methods including analytic                      
               frequencies are also available to ONIOM                        
               calculations. Two and three layer ONIOM                        
               calculations are supported by all features.                    
             * ONIOM is an integral part of Gaussian 09. All                  
               molecular properties are supported for ONIOM                   
               calculations. Excited states and molecules and                 
               reactions in solution are supported in addition to             
               ground state, gas phase systems.                               
             * Energies, optimizations and efficient analytic                 
               frequencies are provided. Also, true IRC                       
               calculations can be performed (rather than mere                
               "coordinate driving"). These capabilities allow                
               you to characterize stationary points and explore              
               potential energy surfaces even for very large                  
               molecules and with electronic embedding.                       
               Wavefunction stability testing and optimization                
               are also supported.                                            
             * Different initial guesses can be specified for                 
               each ONIOM layer, including retrieving results                 
               from previous jobs.                                            
             * The implementation in Gaussian 09 is efficient and             
               reliable.                                                      
                                                                              
                                                                              
             Gaussian 09 features at a glance                                 
                                                                              
             Fundamental Algorithms                                           
             * Calculation of 1- & 2-electron integrals over any              
               contracted gaussian functions                                  
             * Conventional, direct, semi-direct and in-core                  
               algorithms                                                     
             * Linearized computational cost via automated fast               
               multipole methods (FMM) and sparse matrix                      
               techniques                                                     
             * Network/cluster and shared memory (SMP)                        
               parallelism                                                    
             * Harris initial guess (much more accurate,                      
               especially for metals)                                         
             * Initial guess generated from fragment guesses or               
               fragment SCF solutions                                         
             * Density fitting and Coulomb engine for pure DFT                
               calculations, including automated generation of                
               fitting basis sets                                             
             * O(N) exact exchange for HF and hybrid DFT                      
             * 1D, 2D, 3D periodic boundary conditions (PBC)                  
               energies & gradients (HF & DFT)                                
                                                                              
             Model Chemistries                                                
             * Molecular Mechanics: Amber, DREIDING and UFF                   
               energies, gradients, and frequencies; standalone               
               MM program; custom force fields                                
                                                                              
             Ground State Semi-Empirical                                      
             * CNDO/2, INDO, MINDO3 and MNDO energies and                     
               gradients                                                      
             * Newly implemented AM1, PM3, PM3MM, PM6 and PDDG                
               energies, gradients and analytic freqs., with                  
               custom parameters                                              
             * DFTB and DFTBA methods                                         
                                                                              
             Self Consistent Field (SCF)                                      
             * SCF restricted and unrestricted energies,                      
               gradients and frequencies, and RO energies and                 
               gradients                                                      
             * Default EDIIS+CDIIS convergence algorithm and                  
               optional Quadratic Convergent SCF                              
             * Complete Active Space SCF (CASSCF) energies,                   
               gradients & frequencies; active spaces of up to 14             
               orbitals (8 for freqs.)                                        
             * Restricted Active Space SCF (RASSCF) energies and              
               gradients                                                      
             * Generalized Valence Bond-Perfect Pairing energies              
               and gradients                                                  
             * Wavefunction stability analysis (HF & DFT)                     
                                                                              
             Density Functional Theory                                        
             * Closed shell and open shell energies, gradients &              
               frequencies, and RO energies & gradients are                   
               available for all DFT methods.                                 
             * Exchange functionals: Slater, Xa, Becke 88,                    
               Perdew-Wang 91, Barone-modified PW91, Gill 96,                 
               OPTX, TPSS, BRx, PKZB, wPBEh, PBEh                             
             * Correlation functionals: VWN, VWN5, LYP, Perdew                
               81, Perdew 86, Perdew-Wang 91, PBE, B95, TPSS,                 
               KCIS, BRC, PKZB                                                
             * Other pure functionals: VSXC, HCTH functional                  
               family                                                         
             * Hybrid methods: B3LYP, B3P86, P3PW91, B1 and                   
               variations, B98, B97-1, B97-2, PBE1PBE, HSEh1PBE               
               and variations, O3LYP, TPSSh, BMK, M05 & M06 and               
               variations, X3LYP; user-configurable hybrid                    
               methods                                                        
             * Empirical dispersion: B97D                                     
             * Long range-corrected: LC-wPBE, CAM-B3LYP, WB97XD               
               and variations, Hirao's general LC correction                  
                                                                              
             Electron Correlation                                             
             * All methods/job types are available for both                   
               closed and open shell systems and may optionally               
               use frozen core orbitals; restricted open shell                
               calculations are available for MP2, MP3, MP4 and               
               CCSD/CCSD(T) energies.                                         
             * MP2 energies, gradients, and frequencies                       
             * B2PLYP and MPW2PLYP double hybrid DFT energies,                
               gradients and frequencies, with optional empirical             
               dispersion                                                     
             * CASSCF calculations with MP2 correlation for any               
               specified set of states                                        
             * MP3 and MP4(SDQ) energies and gradients                        
             * MP4(SDTQ) and MP5 energies                                     
             * Configuration Interaction (CISD) energies &                    
               gradients                                                      
             * Quadratic CI energies & gradients; QCISD(TQ)                   
               energies                                                       
             * Coupled Cluster methods: restartable CCD, CCSD                 
               energies & gradients, CCSD(T) energies; optionally             
               input amplitudes computed with smaller basis set               
             * Brueckner Doubles (BD) energies and gradients,                 
               BD(T) energies; optionally input amplitudes &                  
               orbitals computed with a smaller basis set                     
             * Enhanced Outer Valence Green's Function (OVGF)                 
               methods for ionization potentials & electron                   
               affinities                                                     
             * Complete Basis Set (CBS) MP2 Extrapolation                     
             * Douglas-Kroll-Hess scalar relativistic                         
               Hamiltonians                                                   
                                                                              
             Automated High Accuracy Energies                                 
             * G1, G2, G3, G4 and variations                                  
             * CBS-4, CBS-q, CBS-QB3, ROCBS-QB3, CBS-Q, CBS-APNO              
             * W1U, W1BD, W1RO                                                
                                                                              
             Basis Sets and DFT Fitting Sets                                  
             * STO-3G, 3-21G, ..., 6-31G, 6-31G+, 6-311G, D95,                
               D95V, SHC, LanL2DZ, cc-pV{D,T,Q,5,6}Z,                         
               Dcc-p{D,T}Z, SV, SVP, TZV, QZVP, EPR-II, EPR-III,              
               Midi!, UGBS*, MTSmall, DG{D,T}ZVP                              
             * Effective Core Potentials (through second                      
               derivatives): LanL2DZ, CEP through Rn,                         
               Stuttgart/Dresden                                              
             * Support for basis functions and ECPs of arbitrary              
               angular momentum                                               
             * DFT fitting sets: DGA1, DGA1, W06; auto-generated              
               fitting sets; optional default enabling of density             
               fitting                                                        
                                                                              
             Geometry Optimizations and Reaction Modeling                     
             * Geometry optimizations for equilibrium structures,             
               transition structures, and higher saddle points,               
               in redundant internal, internal (Z-matrix),                    
               Cartesian, or mixed internal and Cartesian                     
               coordinates                                                    
             * Redundant internal coordinate algorithm designed               
               for large system, semi-empirical optimizations                 
             * Newton-Raphson and Synchronous Transit-Guided                  
               Quasi-Newton (QST2/3) methods for locating                     
               transition structures                                          
             * IRCMax transition structure searches                           
             * Relaxed and unrelaxed potential energy surface                 
               scans                                                          
             * New implementation of intrinsic reaction path                  
               following (IRC), applicable to ONIOM QM:MM with                
               thousands of atoms                                             
             * Reaction path optimization                                     
             * BOMD molecular dynamics (all analytic gradient                 
               methods); ADMP molecular dynamics: HF, DFT,                    
               ONIOM(MO:MM)                                                   
             * Optimization of conical intersections via                      
               state-averaged CASSCF                                          
                                                                              
             Vibrational Analysis                                             
             * Vibrational frequencies and normal modes,                      
               including display/output limiting to specified                 
               atoms/residues/modes (optional mode sorting)                   
             * Restartable analytic HF and DFT freqs.                         
             * MO:MM ONIOM frequencies including electronic                   
               embedding                                                      
             * Analytic Infrared and static and dynamic Raman                 
               intensities (HF & DFT; MP2 for IR)                             
             * Pre-resonance Raman spectra (HF and DFT)                       
             * Projected frequencies perpendicular to a reaction              
               path                                                           
             * NMR shielding tensors & GIAO magnetic                          
               susceptibilities (HF, DFT, MP2) and enhanced                   
               spin-spin coupling (HF, DFT)                                   
             * Vibrational circular dichroism (VCD) rotational                
               strengths (HF and DFT)                                         
             * Dynamic Raman Optical Activity (ROA) intensities               
             * Harmonic vibration-rotation coupling                           
             * Enhanced anharmonic vibrational analysis                       
             * Anharmonic vibration-rotation coupling via                     
               perturbation theory                                            
             * Hindered rotor analysis                                        
                                                                              
             Molecular Properties                                             
             * Electronic circular dichroism (ECD) rotational                 
               strengths (HF and DFT)                                         
             * Electrostatic potential, electron density, density             
               gradient, Laplacian, and magnetic shielding &                  
               induced current densities over an automatically                
               generated grid                                                 
             * Multipole moments through hexadecapole                         
             * Population analysis, including per-orbital                     
               analysis for specified orbitals                                
             * Biorthogonalization of molecular orbitals                      
               (producing corresponding orbitals)                             
             * Electrostatic potential-derived charges                        
             * Natural orbital analysis and natural transition                
               orbitals                                                       
             * Natural Bond Orbital (NBO) analysis, including                 
               orbitals for CAS jobs                                          
             * Electrostatic energy & Fermi contact terms                     
             * Static and frequency-dependent analytic                        
               polarizabilities and hyperpolarizabilities (HF and             
               DFT); numeric 2nd hyperpolar-izabilities (HF; DFT              
               w/ analytic 3rd derivs.)                                       
             * Approx. CAS spin orbit coupling between states                 
             * Enhanced optical rotations and optical rotary                  
               dispersion (ORD)                                               
             * Hyperfine spectra components: electronic g                     
               tensors, Fermi contact terms, anisotropic Fermi                
               contact terms, rotational constants, dipole                    
               hyperfine terms, quartic centrifugal distortion,               
               electronic spin rotation tensors, nuclear electric             
               quadrupole constants, nuclear spin rotation                    
               tensors                                                        
             * Franck-Condon analysis (photoionization)                       
             * ONIOM integration of electric and magnetic                     
               properties                                                     
                                                                              
             ONIOM Calculations                                               
             * Enhanced 2 and 3 layer ONIOM energies, gradients               
               and frequencies using any available method for any             
               layer                                                          
             * Optional electronic embedding for MO:MM energies,              
               gradients and frequencies                                      
             * Enhanced MO:MM ONIOM optimizations to minima and               
               transition structures via microiterations                      
               including electronic embedding                                 
             * Support for IRC calculations                                   
             * ONIOM integration of electric and magnetic                     
               properties                                                     
                                                                              
             Excited States                                                   
             * ZINDO energies                                                 
             * CI-Singles energies, gradients, & freqs.                       
             * Restartable time-dep. HF & DFT energies and                    
               gradients                                                      
             * SAC-CI energies and gradients                                  
             * EOM-CCSD energies (restartable); optionally input              
               amplitudes computed with a smaller basis set                   
             * Franck-Condon, Herzberg-Teller and FCHT analyses               
             * CI-Singles and TD-DFT in solution                              
             * State-specific excitations and de-excitations in               
               solution                                                       
                                                                              
             Self-Consistent Reaction Field Solvation Models                  
             * New implementation of the Polarized Continuum                  
               Model (PCM) facility for energies, gradients and               
               frequencies                                                    
             * Solvent effects on vibrational spectra, NMR, and               
               other properties                                               
             * Solvent effects for ADMP trajectory calcs.                     
             * Solvent effects for ONIOM calculations                         
             * Enhanced solvent effects for excited states                    
             * SMD model for כG of solvation                                  
             * Other SCRF solvent models (HF & DFT): Onsager                  
               energies, gradients and freqs., Isodensity Surface             
               PCM (I-PCM) energies and Self-Consistent                       
               Isodensity Surface PCM (SCI-PCM) energies and                  
               gradients                                                      
                                                                              
             Ease-of-Use Features                                             
             * Automated counterpoise calculations                            
             * Automated optimization followed by frequency or                
               single point energy                                            
             * Ability to easily add, remove, freeze,                         
               differentiate redundant internal coords                        
             * Simplified isotope substitution and                            
               temperature/pressure specification in the route                
               section                                                        
             * Freezing by fragment for ONIOM optimizations                   
             * Simplified fragment definitions on molecule                    
               specifications                                                 
             * Many more restartable job types                                
             * Atom freezing in optimizations by type, fragment,              
               ONIOM layer and/or residue                                     
             * QST2/QST3 automated transition structure                       
               optimizations                                                  
             * Saving and reading normal modes                                
                                                                            

                   °    ²°       COMMENTS       °²       °
                          ²                    ²
                       ²                      ²
                    ²                              ² 
                                                              
                                                                  
              Do NOT distribute this release outside of the scene   
                       Keep the scene alive and secure!              
                                                                      
                       All good progs start as freeware,                      
                         then things get worse ...;-)                        

      
   ²²°²           INSTALLATION NOTES           ²°²²

±²²                                                              ²²±
±²   ²                     ‏       `TLB'        ‏                     ²   ²±
±   ±                    Try it, Like it, Buy it!                    ±   ±

             1. Unpack to the folder: C:\Program Files\G09W                   
             2. RFTM and start using it, as it's already fixed.               
                GaussView is also included for your convenience.              
                                                                              
             That's all. Have fun using it!;-)                               
                                                                              
      ___________________________________________________________________     
                                                                              
      Always remember to block applications (or go off line) from calling     
      home 'during install'. Once installed, disable 'check for automatic     
      updates' option if available, so that you don't get it blacklisted.     
                                                                            


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