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Gaussian Software: A Powerful Tool for Computational Chemistry. $ ccinput gaussian opt M062X -bs def2tzvp -f ethanol. Software One will need: text editor, ssh client, molecule builder and viewer. 14. 9135 isotopes in same order as molecule spec. Q-Cloud Is Coming! Mark your calendars: Q-Cloud is coming on January 1, 2025! Q-Cloud is a new product that allows users to run Q-Chem on AWS cloud computing architecture. Last updated on: 05 January 2017. Copy Gaussian input le to triton using scp command. Berny Schlegel (Wayne State University), Prof. Use module spider gaussian and module help gaussian to list and explore installed versions. com and many more programs are available System Utilities; Photo WinGslib is toolbox of Geostatistical software algorithms written for Windows 95/98/NT. Basis Sets; Density Functional (DFT) Methods; Solvents List SCRF Do anybody know, good (free-download) program for performing attractive visualisation of structures derived from Gaussian calculations? Options from GaussView 5. 2015, 85 Changes for G16 Features: Gaussian Calculation Setup and Others. Gaussian (Software) Share . 0 (g09w. Contribute to leojklarner/gauche development by creating an account on GitHub. 01 Release Notes; Gaussian 16 Rev. html Click one of the tiles below to read about that feature. St. The name originates from Pople's use of Gaussian orbitals to speed up calculations compared to those using Slater-type orbitals, a choice made to improve GaussView version 4. More Become familiar with GaussView 6’s wide array of new features through brief video Gaussian 16 is the latest in the Gaussian series of programs. The software has many fields, so even the benchmarks are not clear. [4] The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as Quick Links. upenn. 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. SCIGRESS is a multiplatform molecular design, modeling and dynamics software suite designed with experimental chemists in mind. Gaussian ˈgaʊsiən is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. Maintenance pricing for Gaussian 16, GaussView 6, and Linda can be found by clicking this link. These molecular systems also can be studied computationally using Gaussian, using either the PC running Windows or a UNIX workstation. Basis Sets; Density Functional (DFT) Methods; Solvents List SCRF www. 0 (gview. Gaussian is used as computational chemistry software. Computer labs. gaussian. Basics of membrane-protein interactions using molecular dynamics with NAMD, VMD, and CHARMM-GUI; Introduction to Gaussian Part 1; Introduction to Gaussian Part II; Introduction to Quantum Chemistry with Spartan; Introduction to molecular mechanics with MOE; Protein-ligand docking with MOE; Quantum Chemistry with Gaussian Gaussian is a popular computational chemistry software package used for performing quantum chemistry calculations and simulations. Basis Sets; Density Functional (DFT) Methods; Solvents List SCRF; @gaussian The workshop also includes a hands-on review for beginning users on the Gaussian 16 and GaussView 6 software packages. You can use the HTML code below to embed the current 3D model in your website. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities first steps of computational chemistry using Gaussian 09W software (G09). It takes the name of input file & the name of the output file in which it will write the results of the calculations. J. ly/2qlXwmNWEBSITE👉https://www. When you're a PhD quantum chemist, the algorithms are quite easy to implement with some simple programming. [1] ADF was first developed in the early seventies by the group of E. 0. Find methods information, sources, references or conduct a literature review on With GaussView 6, you can set up a Gaussian job for a group of molecules in just a few steps. The %KJob Link 0 command can now be Penn Chemistry Computing 231 South 34th Street CHM 73, Room 116 Philadelphia, PA 19104 help@chem. Gaussian is accessed via TACC's Lmod module system. utilizing ab initio, density functional theory, semi-empirical, molecular mechanics, and hybrid methods. Can you help me to crack this problem. 2, 22. computational chemistry and represents and warrants to the. 1. pdf - Free download as PDF File (. Last updated on: 27 February 2018. The tutorial is oriented to beginners and describes in detail the most used calculations done using G09. The Gaussian software is a popular package because of its accuracy, flexibility, and user-friendly interface. You must first choose a Gaussian module to load. * GAUSS may only be installed on the student's personal computer * Pre-written, customizable GAUSS Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). msi. The Gaussian software package is used as a tool to help assist in exploring molecular systems and chemical reactions. 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It has a maximum matrix size of 10,000 elements, no multi-threading support, and no debugger. Basis Sets; Density Functional (DFT) Methods; Solvents List SCRF If you're really into computational chemistry, you don't need to use Gaussian at all - every method available in Gaussian is first implemented by people writing their own code, then ported to Gaussian. 0, Please visit the main page of Gaussian 09W on Software Informer. Calculating and visualizing natural transition orbitals: Analyze Electronic Density Distribution Gaussian /ˈɡaʊsiən/ is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. All licenses have a twenty-year term with a one-time license fee. Gaussian provides various ab initio and semiempirical quantum chemistry methods as well as molecular mechanics to predict energies, molecular structures, spectroscopic data (NMR, IR, UV, etc) and much more. 03 Release Notes; Gaussian 16 Rev. 02 Release Notes; Gaussian Reference – Preferences; Gaussian Reference – Processing; Modeling Antiferromagnetic Coupling in Gaussian; References; Rev. Date Level Content Lecturers; 2021. With GaussView, you can import or build the molecular structures that interest you, set up, launch, monitor and control Gaussian Gaussian 09W 9. This document provides an overview of molecular quantum chemistry methods and calculations using the Gaussian software. Don't expect to get paid, though. Developer(s) Carnegie Mellon Gaussian at Princeton. C. applescript. Prod. I recommend you orca to calculate coordination compounds and molecular systems. Due to recommendations by several international groups that monitor intellectual property protection laws and the enforcement of these laws, there are a number of countries to which Gaussian, Inc. comSTUDY MATERIAL👉https://bit. With GaussView, you can import or build the molecular structures that interest you, set up, launch, monitor and control Gaussian calculations, and retrieve and view the results, all without ever leaving the application. GaussView is the most advanced and powerful graphical interface available for Gaussian. We cannot confirm if there is a free download of this software available. First, check out add_gaussian_user. It offers a very rich The basic difference between Gaussian and other free software Turbomol, ADF (chemistry point of view) Demon2k is a code for physicist. #amazingknowledge Access. co. It has been continuously updated since then. It also discusses the use of GaussView, PCModel, WebMO, and other graphical Gaussian uses the bottom of the well as the zero of energy (BOT) to determine the other thermodynamic quantities, but also prints out the V=0partition function. ly/2LpxrurTEST SERIES👉👉https://bit. You can develop your own GPU code in any language you want, and then port it to Gaussian. Based on the fundamental laws of quantum mechanics, Gaussian allows you to predict the energies, molecular structures, and vibrational frequencies of complex molecular systems, and to anticipate their chemical properties. Are you fascinated by the world of computational chemistry and eager to dive into the realm of Gaussian Software? Join us for an enriching online workshop designed exclusively for complete beginners! This workshop promises to demystify the intricacies of Gaussian Software, providing you with a solid foundation and practical skills to navigate the software with confidence. 01] Quick Links. 01/C. txt) or view presentation slides online. Gaussian 16 is available for a wide variety of computer systems. It also discusses how to prepare input files and visualize results using the GaussView and WebMO graphical user interfaces. exe) latest version 9. exe). 01; Specifying Generalized If you are on a local managed Linux workstation or local compute server then Gaussview 5 is bundled with the Gaussian 03 and Gaussian 09 programs on those machines; Gaussview 6 is bundled with Gaussian 16. , you can use it to plot properties, animate vibrations, visualize computed After that period, you'll need to enter the registration key to continue using the software. Click on "Install software" and follow the prompts to install. However, the theoretical basis of You can visit https://uwmadison. com as well as many other resources. does not license source code. The tutorial is oriented to beginners and describes in detail the most used calculations done using Right now we have the following useful software/freeware programs links for you to download freely, without any charges or subscription. GAUCHE is a collaborative, open-source software library that aims to make state-of-the-art probabilistic modelling and black-box optimisation techniques more easily accessible to scientific experts in chemistry, I used Gaussian software to determine the single point energy (SPE) of 3 molecules namely ethane, ethene and phenol. exe Full AMPAC integration if software is installed ; Prepare and Run Gaussian Calculations. Working with Gaussian 16 C. How do I get it? Staff. Free download ChemOffice 2016 (ChemDraw Professional 2016) with serial key and activation code. Technical Support; Gaussian Technical support in Mandarin Using Gaussian to Teach Physical Chemistry; Comparing NMR Methods in ChemDraw and Gaussian; Vibrational Analysis in Gaussian 16 is currently installed on TACC's Stampede3, Frontera and Lonestar6 compute resources. Enjoy your software! Last update: 11 Mar 2024. 1 and 18. ), Dr. You could possibly request and urge your professor to get a license. 0, ChemDraw Ultra 12. Gaussian 16 is licensed for a wide variety For many researchers, GAMESS is the "natural" substitute for GAUSSIAN. 51. – March 8, 2022 – OpenEye Scientific and Gaussian – both of which are leading computational chemistry software companies – today announced that OpenEye’s Orion ® molecular design platform now is supporting This page contains links to information about obtaining technical support from help@gaussian. org [7] has published a list of scientists who are not permitted to use GAUSSIAN software, Gaussian software for professionals chemistry computational is. Last updated: 4 Jan 2024. India Academic Price List Gaussian 16 (New orders include Exploring Chemistry) UNIX, Linux, Mac OS X New License Upgrade From G09 Site license All machine types Binary code $6,950 $6,250 Single Machine Type This is a quick tutorial that will help you to make your way through the first steps of computational chemistry using Gaussian 09W software (G09). Last updated on: 11 March 2022. , and WALLINGFORD, Conn. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. If you mean you want to shorten the calculation time, with the same computer resources, with the same basis set size, the tips are: (1) Define the symmetry of the atoms. Gaussian is installed on the UQ high performance computing platform Bunya. After decades of waiting, computational chemistry for the masses is finally here. 8 for free. 0, MollyCule Software Program for Chemistry, ACD ChemSketch Freeware, ChemOffice 2016 – ChemDraw Professional 2016, PerkinElmer GaussView version 6. Website . Gaussian, the molecular study and modeling software for computational chemistry. You can load a Gaussian module using the command module load <module-name>. Thanks to its powerful algorithms and advanced features, Gaussian 16 is a powerful tool for scientists looking to enhance their knowledge of molecular systems and chemical reactions. ppt), PDF File (. Versions: 24. The process is as follows: Ensure all the molecules are within a single molecule group. [G16 Rev. The licence Chemistry has arranged for Gaussian 16 covers the whole University. 6. develops, licenses, and supports the Gaussian and GaussView computational chemistry software. It provides an overview of their capabilities for computational chemistry calculations, how to prepare input files using GaussView, and how to run Gaussian jobs on On managed Linux workstations or compute clusters, load the gaussian module to access the software. These exercises are written for Gaussian (calcu-lation) and GaussView (visualization), but can be used with other software packages with Free and Open Source Software for Computational Chemistry Education Susi Lehtola1, a) and Antti J. It is. The document discusses Gaussian and GaussView software. 00000000 H -0. Like. Michael Bearpark (NSCCS/Imperial College London), and Prof. SANTA FE, N. 31970000 -0. 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. This program by Professor John Pople and research team in university, Mellon was made. The optimized Cartesian coordinates of stationary points for the reaction 1 + CH3COOBr with the SCRF-B3LYP/6-31G* method in water with the Gaussian 09 program package. PSI4Education: Computational Chemistry Labs Using Free Software. 03 Citation; Revision C. 1 by aptech. Note. Note: please see the Unix/Linux Primer if you need to refresh your knowledge of the OS. ppt - Free download as Powerpoint Presentation (. To see available Gaussian modules, run module avail gauss. To ask for access: download and fill out the Gaussian 09 usage agreement (PDF, 33. GaussView version 6. I prefer having them in ~/scripts and adding that directory to my PATH variable. Edward Brothers (Texas A&M Licenses for the 32-bit version of Gaussian 16W are available for single computers and as part of a site license (see above). 13. Table S1. Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09. GaussView can also be used to read Gaussian output files and visualize the What Sets Gaussian 16 Apart from Other Software? Gaussian 16 produces accurate, reliable and complete models without cutting corners. Here are the pricing details on the GAUSSIAN 09W TUTORIAL ANINTRODUCTIONTO COMPUTATIONAL CHEMISTRY USING G09W AND AVOGADRO SOFTWARE Anna Tomberg [email protected] This is a quick tutorial that will help you to The current version of the software installed on Hummingbird is Gaussian 09. This means you can only parallelize within a Explore the latest full-text research PDFs, articles, conference papers, preprints and more on GAUSSIAN (SOFTWARE). Jappor. conflex. ChemDraw Professional 2016 review by chemjobber; “ChemDraw Professional 16, Gaussian Chemistry Software Free Download . Gaussian 09 is licensed for a wide variety of computer systems. easychemics. [4] The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as GaussView is the most advanced and powerful graphical interface available for Gaussian. POGORELOV AND MIKE HALLOCK SCHOOL OF CHEMICAL SCIENCES, UIUC This tutorial continues introduction to Gaussian [2]. Developed and maintained by the group of prof. com. Orca is a good free software package with a lot of functionality. Fixing the bond angle to a set value seems like an extreme solution to this problem. 7 KB) Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Gaussian is a computational chemistry program available to students, staff and faculty. These state-of-the-art packages allow you to model complex chemical reactions and It uses the Gaussian software suite of programs as its tool for exploring molecular systems and chemical reactions. Access is controlled by membership of the gaussian09 Unix group. Specially Priced Bundles Purchased at the Same Time FOR ACADEMIC CUSTOMERS OUTSIDE THE USA ONLY Excluding China, Hong Kong, and India All prices are in US dollars. x86-64 Linux; IA32 Linux; 64-bit MacOSX; 32-bit Windows; 64-bit Windows; Last update: 17 January 2017. It can predict properties of molecules and reactions including: molecular energies and structures, energies and structures of transition states, vibrational frequencies, IR and Raman spectra, thermochemical properties, bond and reaction energies, reaction pathways, molecular orbitals, Gaussian / ˈ ɡ aʊ s i ə n / is a general purpose computational chemistry software package initially released in 1970 by John Pople [1] [2] and his research group at Carnegie Mellon University as Gaussian 70. Gaussian single point calculation: interactively on triton (SCS’ Linux cluster) Copy Gaussian input le to triton using scp command. The other modules are built natively on ARC. This kind of programs is used to build your structure and to run preliminary quantum molecular such as seme-imperical (AM1, PM3 or etc. Non cracked or malicious version. Quick Links. Comment. File name: gauss. 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Windows: 32-bit G16W and GVW6 for a single computer Current Products: Single core G16W & GVW6 GAUSSIAN is a computational chemistry software program initially released in 1970 by John Pople[1] and his research group at Carnegie-Mellon University as Gaussian 70. 1 In connection with Gaussian 16, we have also installed GaussView 6, Gaussian Inc. Basis Sets; Density Functional (DFT) Methods; Solvents List SCRF AVOGADRO SOFTWARE Anna Tomberg anna. It provides state-of-the-art capabilities for electronic structure modeling. The programs include both open source and is there any alternate for Gaussian software for geometry Gabedit is a nice and free graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas A Library for Gaussian Processes in Chemistry. Twitter. The installation manual specifies that you'll need to create a specific group of users for this software. Williams deciphers the alphabet soup of basis sets and levels of theory for the model chemistries available in the Gaussian software suite from Gaussian Gaussian asin is a computer program for computational chemistry initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. A wide variety of methods makes Gaussian 16 The Gaussian website was rather lackluster in terms of recommended software so that we wouldn't have to wait a couple of days to actually get results. Using GaussView and Gaussian softwares, how to perform DFT calculations to optimize the molecule is explained in this video. Other departments can access the software either by purchasing media sets directly from Gaussian, Inc or by arranging with Chemistry to pay a share of the licence cost and then getting the software via Chemistry. However, many users have difficulty installing the package on a Linux machine. Some inputs take 3 to 4 days to solve. The Gaussian software has been installed on hummingbird but you have to ask to be added to the group of allowed users in order to run this software. AMPAC TM is a semi-empirical quantum chemistry package from Semichem, Inc. Building a rich, flexible, and bug-free GUI would be a monumental task that would take a team Demonstrates how ab initio calculations using Gaussian basis sets and the GAUSSIAN program can be used to make historical calculations on molecular hydrogen come alive. Starting from the fundamental laws of quantum mechanics, Gaussian 09 predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules Figure 1. com This is a quick tutorial that will help you to make your way through the first steps of computational chemistry using Gaussian 09W software (G09). Software; Tutorials. 02] Quick Links. For most users, the option with the furthest expiration date is recommended, but it's your choice. Edit. Option to provide access to the Gaussian/TCP-Linda/GaussView binaries to parties other than those affiliated with the licensed site (e. Q-Chem costs money like Gaussian, though. There have been some additions to the Gaussian Calculation Setup dialog to support new Gaussian 16 features. 1 was on the developer's website when we last checked. The program itself is called g03. A. Click the play icons to view videos demonstrating the Software: Gaussian 09 - Gaussian is a general purpose computational chemistry software package initially released in 1970. While the use of Gaussian is free for University researchers, the ARC team has to enable users to run Gaussian on an individual basis; if you are planning to run Gaussian, you need to request access via this CAN YOU GIVE ME gaussian 9w computational chemistry software crack version Gaussian. 1, 22. UQ has access to the Gaussian 09 version. jp/prod_gaussview_new. Please contact us if you require Gaussian access. g. Official website: Gaussian /ˈɡaʊsiən/ is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. GaussView is categorized as Education Tools. Our brief review on free and open source software (FOSS) packages points out the existence of software offering a wide range of functionality, all the way from approximate semiempirical calculations with tight-binding density functional theory to sophisticated ab initio wave function GAUSS Light is available for applicable students. Gaussian software is a general purpose computational chemistry software package that was initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. Ultimately, the 6. The modules with the suffix -ARCUS-B are the built from the legacy ARCUS-B system, using PGI 16. box. Rika Kobayashi (NCI), Prof. Installation Instructions: To Install Gaussian, click here. www. 1 (gview. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to Download gaussian view 5. Gaussian is computational chemistry and electronic structure modelling software for Microsoft Windows, macOS, Linux and UNIX. Crystalmaker X Software – Crystal and Molecular Modeling, ChemDraw Pro 8. The code that provides the backend for Spartan is Q-Chem, which is comparable to Gaussian in functionality but much faster. FASRC provides the module and basic instructions on how to launch Gaussian, but we do not provide support Gaussian Software now is available on Orion®, the only cloud-native molecular design platform . But that is just a question of taste. $\endgroup$ – GaussView 6 is the latest iteration of a graphical interface used with Gaussian. Within the Department of Chemistry this package is installed on all managed Linux workstations but can only be used by research groups who have contributed to the cost of the software. com/v/gaussview to download the GaussView installer for either Mac or Windows PCs. edu 215-898-5493 Addeddate 2021-01-07 09:05:14 Identifier manualzz-id-1004121 Identifier-ark ark:/13960/t6746qm20 Ocr tesseract 4. Peter's Chapel, 500 Terry A Francois Blvd, San Francisco, CA 94158, USA I want to perform calculations on a large number of files using gaussian software. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. With GaussView, you can import or build the molecular structures that interest you; set up, launch, monitor and control Gaussian calculations; and retrieve and view the results, all without ever leaving the application. Basis Sets; Density Functional (DFT) Methods; Solvents List SCRF; @gaussian 3. Please select from the following links for more information: Gaussian 09 is the latest in the Gaussian series of programs. Gaussian, Inc. Then, either interactively or via a batch script, load the appropriate module: login1$ module load gaussian In this video, we provide an overview of Gaussian software, a powerful tool for computational chemistry and molecular modeling. However, I am not able to explain the trend. The resulting geometry has little to no meaning and all derived properties are for a In order to use Gaussian on Oscar, you must be a part of the ccv-g09 group. xyz -n 8 --mem 32G %chk=calc. Cloud computing offers many benefits over traditional computing models, including flexible resource scaling; reduced infrastructure, support, and maintenance costs; ongoing access to the most Expands Quantum Chemistry Calculations Gaussian Software now is available on Orion®, the only cloud-native molecular design platform SANTA FE, N. 5 compiler and Atlas. Gaussian (software) Updated on Nov 22, 2024. To obtain the registration key, you can purchase Chemcraft at Order page. You will need to complete a confidentially agreement. Using a PowerPoint presentati Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. is pleased to offer a Maintenance Program that gives customers the following benefits: Priority telephone and/or email technical support for two designated users. Our version of Gaussian 03 only does shared memory parallelization, and only up to 8 threads. The Windows version of Chemcraft is protected by a third-party anti-hacker software (The Enigma Protector), and because of that, some antivirus programs can produce false positive detection of viruses with Chemcraft. As is the case with all 32-bit Fortran applications, the 32-bit version of Gaussian 16W is limited to accessing at most 2 GB of RAM and 16 GB of disk regardless of how much memory is available on the system. 0, 21. Original author(s) John Pople. 17-18: Beginner 1: $\begingroup$ Spend some time programming GUIs and you'll realize that the algorithms are about 3% of the work and the GUI is about 97% of the work. [2] The anonymous group bannedbygaussian. 0, 20. 0, 19. Best Case Scenario. 2019, 82 8, 2299-2306. ) and #Chemistry gaussian software dipole moment series# This menu opens a series of dialog boxes that allow you to examine the results of calculations from Gaussian output files. Nat. īefore asking "What chemical is this?" Last update: 25 October 2018. Install them simply by downloading them and making them executable. GaussView generates the Gaussian input file, and can run Gaussian without ever returning to the Unix prompt. 08 are rather primitive. mcgill. 0 0. It uses quantum mechanics and density functional theory to solve chemical problems without experiments. B. 0, 22. > ssh triton Make a directory waterSP in your home directory. , in collaboration with National Computational Infrastructure (NCI, in collaboration with SCUBE Scientific Software Solutions, is pleased to announce that the workshop “Introduction to Gaussian: Theory and Practice” will be held in Kolkata, India at the Hotel Gaussian is a computational chemistry software package used to calculate the structures and properties of molecules. Gaussian 16 expands the range of molecules and types of chemical problems that you can model. Software: Gaussian 16 - Gaussian is a general purpose computational chemistry software package initially released in 1970. Exploring Chemistry will be helpful to most Gaussian users, Gaussian is a suite of computational chemistry programs used by chemists, chemical engineers, biochemists, physicists and other scientists. It is controlled on a case-by-case basis and requires membership in a security group. 4. Share your experience: Write a review about this program Comments (6) 4. 0, 23. Workshop Details Instructors: Dr. Click on the "Download Now" link next to the ChemOffice version you wish to download. Download of GaussView 6. teqf zyji mmuhgh orggxv xinaw nlipc ovds sgkod akvyf hkwmgg