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NameServer
NS1352.HOSTGATOR.COM
Created
2009-11-25 00:00:00
Changed
2015-11-30 00:00:00
Expires
2017-11-25 00:00:00
Registrar
GODADDY.COM, LLC
DNS Resolutions
Date
IP Address
2024-11-04
50.87.145.24
(
ClassC
)
Port 80
HTTP/1.1 301 Moved PermanentlyDate: Mon, 04 Nov 2024 17:25:16 GMTServer: ApacheLocation: https://chemissian.com/Cache-Control: max-age1209600Expires: Mon, 18 Nov 2024 17:25:16 GMTContent-Length: 231Content-Type: text/html; charsetiso-8859-1 !DOCTYPE HTML PUBLIC -//IETF//DTD HTML 2.0//EN>html>head>title>301 Moved Permanently/title>/head>body>h1>Moved Permanently/h1>p>The document has moved a hrefhttps://chemissian.com/>here/a>./p>/body>/html>
Port 443
HTTP/1.1 200 OKDate: Mon, 04 Nov 2024 17:25:16 GMTServer: ApacheExpires: Sun, 19 Nov 1978 05:00:00 GMTCache-Control: store, no-cache, must-revalidate, post-check0, pre-check0Set-Cookie: SESSd341311a2395b992477f0c6e3538f2c154f1581d834982548399bc885c4b5a70; expiresWed, 27-Nov-2024 20:58:37 GMT; Max-Age2000000; path/; domain.chemissian.comUpgrade: h2,h2cConnection: UpgradeLast-Modified: Mon, 04 Nov 2024 17:25:17 GMTVary: Accept-Encodingcontent-Security-Policy: upgrade-insecure-requestsTransfer-Encoding: chunkedContent-Type: text/html; charsetutf-8 !DOCTYPE html PUBLIC -//W3C//DTD XHTML 1.0 Strict//EN http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd>html xmlnshttp://www.w3.org/1999/xhtml langen xml:langen>head>meta http-equivContent-Type contenttext/html; charsetutf-8 />title>Chemissian: software to analyze spectra, build density maps and molecular orbitals | /title>meta http-equivContent-Type contenttext/html; charsetutf-8 />link relshortcut icon href/sites/default/files/zeropoint_favicon.png typeimage/x-icon />link typetext/css relstylesheet mediaall href/modules/book/book.css?X />link typetext/css relstylesheet mediaall href/modules/node/node.css?X />link typetext/css relstylesheet mediaall href/modules/system/defaults.css?X />link typetext/css relstylesheet mediaall href/modules/system/system.css?X />link typetext/css relstylesheet mediaall href/modules/system/system-menus.css?X />link typetext/css relstylesheet mediaall href/modules/user/user.css?X />link typetext/css relstylesheet mediaall href/themes/zeropoint/css/layout-variable.css?X />link typetext/css relstylesheet mediaall href/themes/zeropoint/css/layout.css?X />link typetext/css relstylesheet mediaall href/themes/zeropoint/style.css?X />link typetext/css relstylesheet mediaall href/themes/zeropoint/_custom/custom-style.css?X />link typetext/css relstylesheet mediaall href/themes/zeropoint/css/sky.css?X />link typetext/css relstylesheet mediaprint href/themes/zeropoint/css/print.css?X />script typetext/javascript> /script>!--if lte IE 6>link typetext/css relstylesheet mediaall href/themes/zeropoint/css/ie6.css />!endif-->!--if IE 7>link typetext/css relstylesheet mediaall href/themes/zeropoint/css/ie7.css />!endif-->/head>body classlayout-main not-admin not-logged-in front full-node node-type-page nid-1 lg-en>div idskip-nav>a href#main>Skip to Content/a>/div>div idtop_bg classpage>div classsizer>div idtopex classexpander0>div idtop_left>div idtop_right>div idabove classclear-block> /div>div idheader classclear-block> div idlogo> /div> !-- /logo --> div idtop-elements> div idtoplinks>/div> /div>!-- /top-elements --> div idname-and-slogan> /div> !-- /name-and-slogan -->br classbrclear /> !-- block --> div classblock-wrapper odd> div idblock-block-2 classblock block-block > div classcontent>img srchttp://chemissian.com/banner_logo.png altChemissian software />/div> /div>/div>!-- /block --> div classnavleft>ul classlinks idnavlist>li classmenu-315 first>a hrefhttp://www.chemissian.com title>Home/a>/li>li classmenu-388>a href/news titleChemissian news>News and updates/a>/li>li classmenu-213>a href/download titleGet a free trial>Download/a>/li>li classmenu-122>a href/order titleOrder>Order/a>/li>li classmenu-224>a href/support titleContact us>Contact us/a>/li>li classmenu-346>a href/faq titleChemissian Frequently Asked Questions>FAQ/a>/li>li classmenu-386 last>a href/ch20 titleMolecular orbitals editor>Online Help/a>/li>/ul>/div>/div> !-- /header -->/div>!-- /top_right -->/div>!-- /top_left -->/div>!-- /expander0 -->/div>!-- /sizer -->/div>!-- /top_bg -->div idbody_bg classpage>div classsizer>div classexpander0>div idbody_left>div idbody_right> div classnavleft>/div>div idmiddlecontainer> div idwrapper> div classouter> div classfloat-wrap> div classcolmain> div idmain> h1 classtitle>Chemissian/h1> div classtabs>/div> !-- node --> div idnode-1 classnode odd full-node node-type-page> div classmeta> /div> div classcontent> p>Chemissian is a powerful tool for analyzing the electronic structure and spectra of molecules. This tool allows the construction and analysis of molecular orbital energy-level diagrams using both Hartree-Fock and Kohn-Sham methods. Additionally, it enables the comparison of calculated and experimental UV-VIS electronic spectra on the same plot, as well as the calculation and visualization of spin natural orbitals, natural transition orbitals, and electronic and spin densities, preparing them for publication. The graphical interface of Chemissian is user-friendly, facilitating the examination and visualization of data from output files generated by various quantum chemical program packages, including a hrefhttp://www.gaussian.com/ target_blank>Gaussian/a>, a hrefhttp://www.msg.chem.iastate.edu/gamess/ target_blank>US-Gamess/a>, a hrefhttp://classic.chem.msu.su/gran/gamess/index.html target_blank>Firefly/PC-Gamess/a>, a hrefhttp://www.q-chem.com/ target_blank>Q-Chem/a>, a hrefhttp://www.molpro.net/ target_blank>Molpro/a>, a hrefhttp://www.nwchem-sw.org target_blank>NWChem/a>, a hrefhttp://cec.mpg.de/forum/ target_blank>ORCA/a>, a hrefhttp://www.turbomole.com target_blank>Turbomole/a>, and a hrefhttp://www.wavefun.com/ target_blank>Spartan/a>. Chemissian can be used to study the nature of transitions in UV-VIS spectra, as well as the bonding nature of molecules./p>p>strong>For the news, see the a hrefhttp://www.chemissian.com/news>news/a> page./strong>/p>h2>Chemissian Features:/h2>h2>Build Molecular Orbitals Energy Level Diagrams/h2>ul> li>The integrated graphical editor facilitates the addition of text labels to MO diagrams. Connecting lines between MO energy levels can be added, and energy levels can be occupied with electrons. This makes it easier to visualize and analyze the molecular orbitals:br /> table border0 cellpadding10> tr> td>a href/files/images/N2.PNG rellightbox2>img src/files/images/N2.thumbnail.PNG altFormation of the nitrogen molecule from atoms - Atomic and Molecular Orbitals />/a>/td> td>a href/files/images/EthyleneAndAcetylene.png rellightbox2>img src/files/images/EthyleneAndAcetylene.thumbnail.png altMolecular orbitals of ethylene and acetylene />/a>/td> /tr> /table> /li>/ul>ul> li>Chemissian offers the ability to examine the electronic structure of molecules, including the option to navigate between energy levels using either a keyboard or mouse cursor. Additionally, Chemissian provides a clear visual representation of the contributions to the current molecular orbital from atomic or molecular fragments, presenting the information on either a contribution diagram or directly on the MOs diagram:br /> table border0 cellpadding10> tr> td>a href/files/images/contribsonmos.png rellightbox2>img src/files/images/contribsonmos.thumbnail.png altDisplaying the contributions from the fragments on the molecular orbitals levels hspace10 vspace10 />/a>/td> td>a href/files/images/MOsContributionsIn3DMode.png rellightbox2>img src/files/images/MOsContributionsIn3DMode.thumbnail.png altViewing molecular orbital surfaces />/a>/td> /tr> /table> /li>/ul>h2>Build, Visualize, and Interpret UV-Visible Spectra from Gamess, Firefly, Gaussian, Spartan, Q-Chem, Orca, and NWChem Outputs/h2>p>Chemissian provides a comprehensive graphical analyzer that can analyze the composition of MOs and electronic spectra of molecules. With a range of tools available, it is possible to build electronic UV/VIS spectra from output files generated by various quantum-chemical programs such as GAMESS, Firefly (PC-GAMESS), GAUSSIAN, Spartan, NWChem, Orca, or Q-Chem:/p>ul> li>It is possible to easily visualize a spectrum by simply loading the output of Gamess/Firefly/Gaussian/Q-Chem/Spartan/NWChem/Orca calculations that contain the TDDFT/CIS data./li> li>By displaying both experimental and calculated spectra on a single diagram with the same wavelength scale, a convenient comparison can be made./li> li>Multiple spectra can be included in one diagram, which is particularly helpful when examining the impact of the solvent on the spectrum./li> li>Similar to the MO diagram editor, the peaks in a spectrum can be navigated, linking the present peak with the transitions happening between MO levels:br /> table border0 cellpadding10> tr> td>a href/files/images/workingwithspectrum1.png rellightbox2>img src/files/images/workingwithspectrum1.thumbnail.png altAssignment of peaks in spectrum editor />/a>/td> td>a href/files/images/EOMCCSD_TDDFT_Exper_Spectra.png rellightbox2>img src/files/images/EOMCCSD_TDDFT_Exper_Spectra.thumbnail.png altEOM-CCSD, TD-DFT, and experimental spectra />/a>/td> /tr> /table> /li>/ul>ul> li>In Chemissian, the spectrum diagram can be customized by including text labels and various graphical objects. Different energy units can be used for convenience./li> li>With the assistance of Chemissian tools, it is possible to analyze and comprehend the nature of spectral transitions, such as metal-to-ligand charge transfer, ligand-to-ligand charge transfer, and pi-pi* transitions. This is achieved by utilizing the information of molecular orbital composition extracted from the output files of various computational chemistry software, including Gamess, Firefly, Gaussian, Q-Chem, Spartan, Orca, and NWChem./li> li>Calculating and visualizing natural transition orbitals:br /> a href/files/images/NTO.png rellightbox2>img src/files/images/NTO.thumbnail.png altCalculating and visualizing Natural transition orbitals hspace100 vspace10 />/a> /li>/ul>h2>Analyze Electronic Density Distribution/h2>ul> li>With the help of Chemissian, the distribution of electronic and spin density, as well as the difference or deformation density, can be examined. Additionally, individual molecular orbitals can be analyzed, along with any linear combination of these variables, which can be useful for plotting strong>Fukui functions/strong> and other related tasks:br /> a href/files/images/H2_diffmap.png rellightbox2>img src/files/images/H2_diffmap.thumbnail.png altBuilding the difference density map for the hydrogen molecule hspace100 vspace10 />/a> /li>/ul>ul> li>Chemissian can build the distributions as three-dimensional surfaces,/li> li>two-dimensional contour maps, or/li> li>build the distribution along a given line (one-dimensional)./li> li>For this, only the standard Gamess/Firefly/Gaussian/Q-Chem/Molpro (Molden)/Orca (Molden)/Spartan output file is used; no cube files are required./li>/ul>h2>Calculate Populations and Valences/h2>ul> li>Chemissian can calculate Mulliken and Simple populations of atomic orbitals, shells, spherical harmonics, and atomic or molecular fragments (any group of atoms):br /> a href/files/images/populations.png rellightbox2>img src/files/images/populations.thumbnail.png altMulliken and Simple populations hspace100 vspace10 />/a> /li> li>It is possible to calculate valences of atomic orbitals, shells, spherical harmonics, atoms, and fragments:br /> a href/files/images/Valences.png rellightbox2>img src/files/images/Valences.thumbnail.png altQuantum-chemical valences hspace100 vspace10 />/a> /li> li>Analyze molecular orbital composition by calculating contributions from atomic orbitals, atoms, molecular fragments, shells, etc., to MOs:br /> a href/files/images/contributionsineachmo.png rellightbox2>img src/files/images/contributionsineachmo.thumbnail.png altMolecular orbital composition - contributions from atomic orbitals, atoms, groups of atoms to each molecular orbital hspace100 vspace10 />/a> /li>/ul>h2>Calculate Quantum-Chemical Bond Order Indexes and Overlap Populations/h2>ul> li>Chemissian can be used to investigate the bonding nature in molecules by calculating quantum-chemical bond order indexes and overlap populations for every bond in a molecule. It is also possible to analyze generalized bonds, such as bonds between molecular fragments.br /> a href/files/images/AnalyzeBonds.png rellightbox2>img src/files/images/AnalyzeBonds.thumbnail.png altQuantum-chemical bond order indexes and overlap populations hspace100 vspace10 />/a> /li>/ul>h2>Work with Several Calculations at the Same Time/h2>p>With Chemissian, it is possible to gather and analyze the results of multiple calculations in one document. For instance, when studying the starting reagents and the final reaction product, the changes in the electronic structure can be examined. Multiple calculations can be added to a single diagram, displayed on a shared energy scale. This feature allows for switching between different calculations and comparing the electronic structures of all participants simultaneously./p>h2>Save Results in a Single File/h2>p>The obtained document can be saved in a Chemissian file format, which allows all data to be kept in a single compressed file (since uncompressed wave functions take up a lot of disk space). At any time, the saved document can be opened for further work, analysis, editing, and sharing with colleagues./p> /div> /div>!-- /node-1 --> /div> /div> !-- /colmain --> br classbrclear /> /div> !-- /float-wrap --> br classbrclear /> /div>!-- /outer --> /div>!-- /wrapper -->/div>div idbar>/div>ul classlinks idnavlist2>li classmenu-315 first>a hrefhttp://www.chemissian.com title>Home/a>/li>li classmenu-388>a href/news titleChemissian news>News and updates/a>/li>li classmenu-213>a href/download titleGet a free trial>Download/a>/li>li classmenu-122>a href/order titleOrder>Order/a>/li>li classmenu-224>a href/support titleContact us>Contact us/a>/li>li classmenu-346>a href/faq titleChemissian Frequently Asked Questions>FAQ/a>/li>li classmenu-386 last>a href/ch20 titleMolecular orbitals editor>Online Help/a>/li>/ul>/div>!-- /body_right -->/div>!-- /body_left -->/div>!-- /expander0 -->/div>!-- /sizer -->/div>!-- /body_bg -->div classeopage>div classpage>div classsizer>div classexpander0> div idfooter-wrapper classclear-block> div idfooter> div classlegal> div idbrand>/div> /div> /div>/div> !-- /footer-wrapper -->div idbelowme>/div>/div>!-- /expander0 -->/div>!-- /sizer -->/div>!-- /page -->/div>/body>/html>
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