{"id":6761,"date":"2021-03-31T12:17:09","date_gmt":"2021-03-31T10:17:09","guid":{"rendered":"https:\/\/ritme.com\/software\/gaussian\/"},"modified":"2025-08-20T15:44:01","modified_gmt":"2025-08-20T13:44:01","slug":"gaussian","status":"publish","type":"software","link":"https:\/\/ritme.com\/en\/software\/gaussian\/","title":{"rendered":"Gaussian"},"content":{"rendered":"\n<section class=\"wp-block-uagb-columns uagb-columns__wrap uagb-columns__background-none uagb-columns__stack-tablet uagb-columns__valign- uagb-columns__gap-10 align uagb-block-bc3902ea uagb-columns__columns-2 uagb-columns__max_width-theme video-text-columns valign-center\"><div class=\"uagb-columns__overlay\"><\/div><div class=\"uagb-columns__inner-wrap uagb-columns__columns-2\">\n<div class=\"wp-block-uagb-column uagb-column__wrap uagb-column__background-undefined uagb-block-46dcc366\"><div class=\"uagb-column__overlay\"><\/div>\n<section class=\"wp-block-uagb-section uagb-section__wrap uagb-section__background-undefined uagb-block-436f0060 section-video\"><div class=\"uagb-section__overlay\"><\/div><div class=\"uagb-section__inner-wrap\">\n<figure class=\"wp-block-image size-large is-style-rounded\"><img loading=\"lazy\" decoding=\"async\" width=\"676\" height=\"456\" src=\"https:\/\/ritme.com\/wp-content\/uploads\/2021\/04\/Bannie\u0300re_GAUSSIAN.png\" alt=\"\" class=\"wp-image-7644\" srcset=\"https:\/\/ritme.com\/wp-content\/uploads\/2021\/04\/Bannie\u0300re_GAUSSIAN.png 676w, https:\/\/ritme.com\/wp-content\/uploads\/2021\/04\/Bannie\u0300re_GAUSSIAN-500x337.png 500w\" sizes=\"auto, (max-width: 676px) 100vw, 676px\" \/><\/figure>\n<\/div><\/section>\n<\/div>\n\n\n\n<div class=\"wp-block-uagb-column uagb-column__wrap uagb-column__background-undefined uagb-block-a98db1a6\"><div class=\"uagb-column__overlay\"><\/div>\n<h2 class=\"wp-block-heading\">Gaussian, the molecular study and modeling software for computational chemistry<\/h2>\n\n\n\n<p><strong>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. Molecules and reactions can be studied under a wide range of conditions not only for stable species or complex compounds but also for experimentally unobservable compounds, such as ephemeral intermediates or transition states.<\/strong><\/p>\n<\/div>\n<\/div><\/section>\n\n\n\n<section class=\"wp-block-uagb-columns uagb-columns__wrap uagb-columns__background-none uagb-columns__stack-tablet uagb-columns__valign- uagb-columns__gap-10 align uagb-block-7d80471e uagb-columns__columns-2 uagb-columns__max_width-theme reasons-and-testimonial\"><div class=\"uagb-columns__overlay\"><\/div><div class=\"uagb-columns__inner-wrap uagb-columns__columns-2\">\n<div class=\"wp-block-uagb-column uagb-column__wrap uagb-column__background-undefined uagb-block-9846748b reasons-list\"><div class=\"uagb-column__overlay\"><\/div>\n<h2 class=\"wp-block-heading\"><strong>5<\/strong> good reasons to use this software<\/h2>\n\n\n\n<ul class=\"wp-block-list\">\n<li>The reference software in numerical chemistry<\/li>\n\n\n\n<li>Numerous modeling possibilities<\/li>\n\n\n\n<li>A wide range of study conditions<\/li>\n\n\n\n<li>Advanced analysis for all types of content<\/li>\n\n\n\n<li>A multi-platform software<\/li>\n<\/ul>\n<\/div>\n\n\n\n<div class=\"wp-block-uagb-column uagb-column__wrap uagb-column__background-undefined uagb-block-75f4be8f\"><div class=\"uagb-column__overlay\"><\/div><div class=\"testimonial-wrapper teaser wp-block-create-block-testimonial\"><div class=\"testimonial\">\n\t<div class=\"image\"><img loading=\"lazy\" decoding=\"async\" width=\"705\" height=\"350\" src=\"https:\/\/ritme.com\/wp-content\/uploads\/2021\/05\/TSE.png\" class=\"attachment-post-thumbnail size-post-thumbnail wp-post-image\" alt=\"\" srcset=\"https:\/\/ritme.com\/wp-content\/uploads\/2021\/05\/TSE.png 705w, https:\/\/ritme.com\/wp-content\/uploads\/2021\/05\/TSE-500x248.png 500w\" sizes=\"auto, (max-width: 705px) 100vw, 705px\" \/><\/div>\n\t<div class=\"content\">\n\t\t<div class=\"text\">\n\t\t\t<div class=\"text-inner\">\n\t\t\t\tWe very much appreciate RITME&#8230; they guide us to properly choose the solutions and professional answers to the problems submitted by our researchers.<br \/>\r\nOur contacts at RITME have a main quality:\u00a0 to bringing us answers.<br \/>\r\n<br \/>\r\n&nbsp;\t\t\t<\/div>\n\t\t<\/div>\n\t\t<div class=\"author-wrapper\">\n\t\t\t<div class=\"name\">Laurent Benvenuti<\/div>\n\t\t\t\t\t\t\t<div class=\"function\">IT Manager &#8211; Toulouse School of Economics<\/div>\n\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t<\/div>\n<\/div>\n<\/div><\/div>\n<\/div><\/section>\n\n\n\n<section class=\"wp-block-uagb-columns uagb-columns__wrap uagb-columns__background-none uagb-columns__stack-tablet uagb-columns__valign- uagb-columns__gap-10 align uagb-block-5fff663b uagb-columns__columns-2 uagb-columns__max_width-theme content-with-right-sidebar\"><div class=\"uagb-columns__overlay\"><\/div><div class=\"uagb-columns__inner-wrap uagb-columns__columns-2\">\n<div class=\"wp-block-uagb-column uagb-column__wrap uagb-column__background-undefined uagb-block-5a0b3950 main-col\"><div class=\"uagb-column__overlay\"><\/div>\n\tThis form cannot be loaded from admin screens\n\n\n\n<section class=\"wp-block-uagb-section uagb-section__wrap uagb-section__background-undefined uagb-block-acb20ad3 section-intro-text\"><div class=\"uagb-section__overlay\"><\/div><div class=\"uagb-section__inner-wrap\">\n<h3 class=\"wp-block-heading\" id=\"features\">Why choose Gaussian?<\/h3>\n\n\n\n<p>Based on the fundamental laws of quantum mechanics,&nbsp;<strong><em>Gaussian<\/em><\/strong>&nbsp;allows you to&nbsp;<strong>predict the energies<\/strong>,&nbsp;<strong>molecular structures<\/strong>&nbsp;and&nbsp;<strong>vibrational frequencies of complex molecular systems<\/strong>, and to anticipate their chemical properties. Molecules and reactions can be studied under a wide range of conditions not only for stable species or complex compounds but also for experimentally unobservable compounds, such as ephemeral intermediates or transition states.<\/p>\n\n\n\n<div class=\"wp-block-getwid-advanced-spacer\" style=\"height:30px\" aria-hidden=\"true\"><\/div>\n\n\n\n<div class=\"wp-block-getwid-advanced-spacer\" style=\"height:30px\" aria-hidden=\"true\"><\/div>\n\n\n\n<p><\/p>\n\n\n\n<h4 class=\"wp-block-heading\">Complete studies of molecules and reactions<\/h4>\n\n\n\n<p><strong>Gaussian<\/strong> offers the ability to&nbsp;<strong>model<\/strong>&nbsp;<strong>the reactivity&nbsp;<\/strong>and the&nbsp;<strong>spectra&nbsp;<\/strong>of large molecules (particularly through the <a href=\"https:\/\/en. wikipedia.org\/wiki\/ONIOM\" target=\"_blank\" rel=\"noreferrer noopener\">ONIOM method<\/a> in multilayer computation), magnetic properties (chemical shifts, NMR coupling constants&#8230;) and optical rotations of chiral molecules.<\/p>\n\n\n\n<p>It also allows&nbsp;<strong>modeling of energies<\/strong>, couplings&nbsp;<strong>vibration\/rotation<\/strong>&nbsp;and vibrational spectra (<strong>Raman and NR<\/strong>) based on high-precision analysis methods (G3 and CBS\/QB3). <br>Gaussian allows to study components and reactions in the&nbsp;<strong>gaseous, liquid or solid&nbsp;<\/strong>(PCB) state. Moreover excited states can also be analyzed through a set of proven and widely recognized methods (CASSCF, RASSCF, TDDFT, SAC-CI&#8230;).<\/p>\n\n\n\n<p>The software finally offers to perform molecular dynamics simulations based on the ACMP (<em>Atoms Centered Matrix Propagation<\/em>) method to explore your hypotheses of reaction paths and state distributions.<\/p>\n\n\n\n<div class=\"wp-block-getwid-advanced-spacer\" style=\"height:30px\" aria-hidden=\"true\"><\/div>\n\n\n\n<div class=\"wp-block-getwid-advanced-spacer\" style=\"height:30px\" aria-hidden=\"true\"><\/div>\n\n\n\n<h4 class=\"wp-block-heading\">Prediction &amp; interpretation of spectra<\/h4>\n\n\n\n<p><strong>Equilibrium state spectroscopy<\/strong>&nbsp;is one of the fundamental tools for studying molecular structures as well as potential energy surfaces for different electronic states.<br>However, the interpretation of such experimental data is usually arduous, and most often requires considerable computation. <br><br>Gaussian offers you&nbsp;<strong>two incomparable tools<\/strong>&nbsp;in this field: the&nbsp;<strong>DFT<\/strong> method&nbsp;which produces quality descriptions of excited state systems (comparable to DFT for the ground state), and the Franck-Condon and Herzberg-Guichet analyses which can be used to compute the amplitudes of electronic transitions, frequency analyses of ground and excited states. The combination of both can be used to treat transitions with large oscillation forces and forbidden transitions. Solvation effects can be included in these models.<\/p>\n\n\n\n<div class=\"wp-block-getwid-advanced-spacer\" style=\"height:30px\" aria-hidden=\"true\"><\/div>\n\n\n\n<div class=\"wp-block-getwid-advanced-spacer\" style=\"height:30px\" aria-hidden=\"true\"><\/div>\n\n\n\n<h3 class=\"wp-block-heading\" id=\"news\">News<\/h3>\n\n\n\n<h4 class=\"wp-block-heading\">Innovations Gaussian 16<\/h4>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>Excited state modeling:<\/strong>&nbsp;Gaussian now allows time-independent frequency analysis with Hartree-Fock and DFT&nbsp;&nbsp;&nbsp; methods, including in particular the electronic ONIOM method. <\/li>\n\n\n\n<li><strong>Optimization of geometric studies with the EOM-CCSD method<\/strong><\/li>\n\n\n\n<li><strong>Modeling of Raman spectroscopic resonance<\/strong><\/li>\n\n\n\n<li>Automatic calculation of force constants at each step of the optimization of the geometry of molecular structures<\/li>\n\n\n\n<li>Interfacing with external programs in fortran, C or python language<\/li>\n\n\n\n<li>Optimized constraints<\/li>\n<\/ul>\n\n\n\n<p><strong>Gaussian now supports NVIDIA K40 and K80 Linux systems<\/strong><\/p>\n\n\n\n<p><\/p>\n\n\n\n<h4 class=\"wp-block-heading\">GaussView 6 News<\/h4>\n\n\n\n<ul class=\"wp-block-list\">\n<li>Optimized construction and manipulation of molecular structures<\/li>\n\n\n\n<li>Better visualization of the results obtained<\/li>\n<\/ul>\n\n\n\n<h3 class=\"wp-block-heading\" id=\"configuration\">Configuration<\/h3>\n\n\n\n<p><strong>Operating system<\/strong>: Microsoft Windows versions 8.x, 7, Vista, XP, Server 2003<\/p>\n\n\n\n<p><strong>Architecture<\/strong>: 32\/64 bit<\/p>\n\n\n\n<p><strong>Processor<\/strong>: Intel Pentium 4, AMD Athlon (minimum)<\/p>\n\n\n\n<p><strong>Disk space<\/strong>: 1.7 GB minimum<\/p>\n\n\n\n<p><strong>Raw memory<\/strong>: 1GB minimum<\/p>\n\n\n\n<p><strong>DVD-rom \/ CD-rom<\/strong> : Yes<\/p>\n\n\n\n<p><strong>Internet access<\/strong>: required for software activation<\/p>\n\n\n\n<p><\/p>\n<\/div><\/section>\n<\/div>\n\n\n\n<div class=\"wp-block-uagb-column uagb-column__wrap uagb-column__background-undefined uagb-block-c4a29bf1\"><div class=\"uagb-column__overlay\"><\/div><div class=\"sidebar-submenu wp-block-create-block-sidebar\"><div class=\"backend-only\">Internal links are generated on the front page only.<\/div><\/div>\n\n\n<section class=\"wp-block-uagb-section uagb-section__wrap uagb-section__background-undefined uagb-block-e5c8257d custom-shadow\"><div class=\"uagb-section__overlay\"><\/div><div class=\"uagb-section__inner-wrap\">\t\t<div id=\"software-prices-block_2ef3d610166976034285e88ea1390bf9\" class=\"software-prices not-editable mb-5 card\">\n\t\t\t\t\t\t\t\t<div class=\"starting-from\">Starting from (excl tax)<\/div>\n\t\t\t<div class=\"section-title\">Prices<\/div>\n\t\t\t<div class=\"prices-lines\"><div class=\"price-line\"><div class=\"title\">Please consult our sales team<\/div><div class=\"price\"><\/div><\/div><\/div>\n\t\t\t\t<div class=\"button-wrapper text-center\">\n\t\t\t<div class=\"wp-block-button has-icon icon-euro\"><a href=\"#\" data-bs-toggle=\"modal\" data-bs-target=\"#loginModal\" data-redirect=\"https:\/\/ritme.com\/en\/wp-json\/wp\/v2\/software\/6761\/#software-products-form\" class=\"wp-block-button__link open-login-with-redirect\">Log in to see all prices<\/a><\/div>\n\t\t<\/div>\n\t<\/div>\n<\/div><\/section>\n\n\n\n\n\n<\/div>\n<\/div><\/section>\n","protected":false},"excerpt":{"rendered":"<p>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. Molecules and reactions can be studied under a wide range of conditions not only for stable species or complex compounds but also for experimentally unobservable compounds, such as ephemeral intermediates or transition states.<\/p>\n","protected":false},"featured_media":47302,"template":"","meta":{"_acf_changed":false,"inline_featured_image":false,"_uag_custom_page_level_css":"","footnotes":""},"software-category":[137],"class_list":["post-6761","software","type-software","status-publish","has-post-thumbnail","hentry","software-category-chemistry-biology"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.4 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Gaussian \u2013 Molecular Modeling in Computational Chemistry<\/title>\n<meta name=\"description\" content=\"Gaussian, molecular modeling and study software for computational chemistry, predicts energies, structures, spectra and molecular properties.\" \/>\n<meta name=\"robots\" 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