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WebMO - Computational chemistry on the WWW
Recent news

WebMO 18.1 is now available for free download!

WebMO 18.1 Pro and Enterprise have a variety of additional features and is available for purchase.

The WebMO app is now available for iOS and Android.

Signup for WebMO workshops this summer 2018

September 19, 2018
WebMO Version 18.1 (May 2018)

  • Updated support for Gaussian 16 Revision B
  • Additional compatability and bug fixes

WebMO Version 18.0 (December 2017)

  • Compatabilitiy with lastest Perl versions
  • Support for Gaussian 16
  • Support for many new Gaussian features
    • Range-separated DFT functionals
    • Dispersion corrections
    • Anharmonic frequency analysis
    • Natural transition orbitals
  • Support for QChem 5
  • Support for Orca 4
  • Increased robustness of external batch queue interface
  • Copy/paste support between tabs
  • Increased user interaction with animations
  • Many important compatability and bug fixes

WebMO Version 17.0 (August 2016)

  • Fully HTML5 editor / viewer
  • Support for all modern web browsers without plugins (no Java required!)
  • New and comprehensive HTML documentation
  • Import mineral structures directly into editor
  • Updated parsing for many computational engines

WebMO Version 16.1 (Februrary 2016)

  • Support for MOPAC 2016
  • Updated PSI4 support
  • Many important compatabiltiy and bug fixes

WebMO Version 16.0 (September 2015)

  • Support for ORCA
  • Support for Android (in addition to iOS) via WebMO app
  • Restored compatibility with IE (workaround for recent IE bugs with Java)
  • Support for hydrogen bonds in editor (simplifies builder of dimers/complexes)
  • Improved support for building/cleanup of fused aromatic rings
  • Incorperation of many, interactive HTML5 features, including:
  • Drag-and-drop organization of jobs in Job Manager
  • Interactive highlighting of selected jobs
  • HTML5 dialogs to prevent annoying popup windows
  • Interactive import of molecules and import files
  • Improved organization of View Job page with expandable accordions
  • Interactively view output of running jobs in real time
  • Enhanced support for resource specification with external batch queues
  • Option to batch delete users

WebMO Version 15.0 (September 2014)

  • More efficient job dispatch when using built-in WebMO queue
  • Support for unlimited number of user folders
  • Support for sub-folders for enhanced job organization
  • Support for most recent revisions of PSI 4
  • Support for QChem 4.2
  • Additional database lookup options

WebMO Version 14.0 (January 2014)

  • iOS support via the WebMO app
  • Java compatibility updates for most recent Java releases (signed applets eliminate warnings!)
  • Support for SLURM external batch queuing system
  • "Lookup" feature to build structures by name
  • Links to external databases to lookup molecular data
  • Huckel molecular orbital calculations from within Build Molecule page

WebMO Version 13.1 (May 2013)

  • Support for the newest versions of GAMESS, MOPAC, and PSI
  • Updated browser support: IE 10
  • Support for most recent versions of Java
  • Misc. bugfixes

WebMO Version 13.0 (Aug. 2012)

  • Support for periodic systems (1D, 2D, 3D) in Editor applet
  • Creation of interfaces / display of Miller planes
  • Support for PWSCF (Quantum Espresso)
  • Support for VASP
  • Support for PSI 4
  • Job Manager "refresh" behavior enhanced (now only refreshes job list!)
  • Visualization of forces / gradients
  • Visualization of density of states
  • Support for import of CIF files (periodic systems)
  • Dramatic performance increases in Editor applet for large systems

WebMO Version 12.1 (Feb. 2012)

  • Processor limits are now enforced prior to job submission
  • Parse Raman spectra
  • IR/Raman intensities are now displayed
  • JCAMP-DX export from spectrum viewer
  • Improved visability of bond lengths/angles/dihedrals in editor status bar
  • Numerous bug fixes

WebMO Version 12.0 (Aug. 2011)

  • Point group detection of exact and near symmetric structures
  • Symmetrization of near symmetric structures
  • Display of symmetry elements
  • Streamlined execution of externally produced input files
  • Tracking of job history for sequential calculations
  • Built-in Cartesian coordinate editor
  • Improved support for Gaussian, Mopac, Gamess, Q-Chem, and Molpro
  • Labeling of NMR peaks
  • Gzip format for archive files
  • Filtering of displayed jobs by custom date ranges
  • Improved efficiency in filtering large numbers of jobs
  • Improved Mac compatibility (workarounds for Mac-specific Java bugs)
  • Support for most recent versions of Perl

WebMO Version 10.1 (July 2010)

  • Improve usability of editor for translating/rotating selections and large molecules
  • Dynamic shifting of NMR spectra relative to TMS
  • Dynamic unit conversion for excitation energies / UV-Vis spectra
  • Improved job templates for Gaussian
  • Support for Gaussian "Geom=Connectivity" syntax
  • Improved job template editor and template syntax checking

WebMO Version 10.0 (Aug. 2009)

  • Updated support for Gaussian09, MOPAC 2009, Gamess 2009, Molpro 2009, NW-Chem 5.1, PC-Gamess 7.1, PQS 3.3, Q-Chem 3.2, Tinker 5.0
  • New support for PSI 3.5 and Firefly 7.1
  • New Windows 7 support and improved Vista and OS X support
  • Automatic and dynamic on-screen resizing of applets to fit browser window size
  • Dramatically improved MOViewer memory usage and tabbed interface
  • Added / improved support for ROHF and UHF calculations
  • Parsing and viewing of NBO population analysis and ESP charges in Gaussian
  • Full support for cut/copy/paste in editor, integrated with system clipboard
  • Support for open/save structures and images to disk directly from editor
  • Scroll wheel zoom support in editor / viewer applets
  • Native printing support in editor / viewer applets
  • Optional scale factor for vibrational frequencies to rescale calculated values
  • Data export from spectrum / data viewer applets (save spectrum as text file)
  • Animations can now be saved as movies (animated GIFs)
  • Administrators can now easily email users or groups of users via the 'User' and 'Group' Managers
  • Added "+" sign to end of dipole moment vector to clarify sign convention
  • Several Windows installer tweaks to ease installation on Vista/Windows 7

WebMO Version 9.1 (Feb. 2009)

  • PC-GAMESS 7.1 compatibility
  • MOPAC 2009 compatibility
  • Easy on-screen resizing of applets
  • Added confirmation before killing a job
  • Several Windows/Mac installer tweaks

WebMO Version 9.0 (July 2008)

  • 2D coordinate scanning and associated contour plots
  • Built-in queuing system is now multi-core aware
  • Parallel SMP-only job support with built-in queuing system (Windows, linux, and OS X)
  • Integrated searching of existing jobs in Job Manager
  • Integrated job template editor
  • User-definable custom variables for adding job options
  • Updated job templated system
  • Viewing / parsing of spherical-type MOs, as well as Cartesians
  • Support for PQS
  • Viewing of failed, running, or partially-successful jobs
  • Job options are saved and restored upon restarting a job
  • Job archives via TAR or ZIP
  • All applets are now embedded in the page for a cleaner look

WebMO Version 8.0 (Aug 2007)

  • Full support (WebMO, WebMO Pro) for installation on Windows; no UNIX/Linux server required!
  • Support for PC-GAMESS
  • Parsing / display / plotting of intermediate geometry optimization energies
  • Cluster-mode integration with existing system accounts
  • Full support for external user authentication through PAM, NIS, LDAP, POP3, etc.
  • Optionally run batch queued jobs under system user UIDs
  • Optionally store user jobs in corresponding home directory
  • Automatic WebMO account creation when using external authentication
  • Updated available fragments in WebMO editor
  • Added field for 'real name' associated with each WebMO user; this is displayed in the 'User Manager'
  • Add command line tools to convert the various binary WebMO databases to/from XML

WebMO Version 7.0 (Jan. 2007)

  • Increased robustness of Editor molecular mechanics for improved initial geometries
  • Increased robustness of Editor clean-up for unusual species (carbocations, carbanions, etc.)
  • Automatically diagnoses and reports the most common causes of job failure
  • Seemless JPEG image capture from the viewer applet
  • Updated pure-Java implementation of MOViewer application with enhanced capabilities, performance, and compatability
  • Single-click coordinate scannig in the Editor; no more z-matrix editor required!
  • Experimental support for external user authentication through NIS, LDAP, etc.

WebMO Version 6.1 (June 2006)

  • Overhauled administrative interface
  • Jobs and users are now stored in a database for enhanced performance and scalability
  • Parallel job support when using PBS queuing system
  • Added support for 'groups' of users
  • Added support for associating editable text notes with a job

WebMO Version 6.0 (July 2005)

  • Complete user interface overhaul
  • Enhanced applet 3D graphics and performance
  • Support for editor applet keyboard shortcuts
  • Animations of vibrational modes are now supported
  • Animations of geometry optimization and IRC pathways are now supported
  • Visualization of molecular orbitals on all platforms (Windows, Linux, Mac)

WebMO Version 5.0 (Dec. 2004)

  • Support for NWChem 4.6+
  • Support for QChem 2.1+
  • Support for Tinker 4.2+
  • Enhanced support for GAMESS (DFT, CCSD, NMR, UV-Vis)
  • Added molecular mechanics optimization to WebMO editor
  • Integration with Sun Grid Engine queueing system
  • Various user interface improvements and bug fixes

WebMO Version 4.1 (Aug. 2004)

  • Support for GAMESS 2004 versions fixed
  • Added import user list feature in WebMO User Manager
  • Increased robustness of PBS support
  • Enhanced web browser support for all platforms (Mozilla, Mac OS X browsers, Sun Java plug-in)
  • Various user interface improvements and bug fixes

WebMO Version 4.0 (Oct. 2003)

  • Support for MolPro 2002
  • Support for Gaussian 03
  • Support for PBS and NQS batch queuing systems
  • Visualization of natural bonding, hybrid, and atomic orbitals
  • Enhanced web browser support for all platforms (Mozilla, Mac OS X browsers, Sun Java plug-in)
  • Import of Gaussian, GAMESS, MolPro, and MOPAC input files directly into the editor
  • Various user interface improvements and bug fixes

WebMO Version 3.3(June 2002)

  • Support for MOPAC 2002
  • Import of Gaussian and MOPAC input files directly into editor
  • Export of optimized structure in a variety of formats
  • Visualization of UV-Vis spectra
  • Enhanced control over visualization (peak widths, vector lengths, etc.)
  • Integrate with other visualization and analysis programs
  • Added diagnostic script to detect common configuration problems
  • Added 'Disable Queue' option for administrator
  • Implemented use of 'AddRedundant' in Gaussian
  • Enhanced parsing of Gaussian energies
  • Various user interface improvements and bug fixes

WebMO Version 3.2 (Jan. 2002)

  • Added "Import Molecule" feature to Build Molecule page
  • Visualization of electron density
  • Visualization of electrostatic potential
  • Visualization of electrophilic/nucleophilic surfaces
  • Enhanced parsing of Gaussian G2 calculations
  • Various user interface improvements and bug fixes

WebMO Version 3.1 (June 2001)

  • Added "Advanced Job Options" pages
  • Added integrated z-matrix editor
  • Support for SADDLE transition state searching (Gaussian, MOPAC)
  • Support for IRC calculations
  • Support for 1-D coordinate scanning (Gaussian, MOPAC)
  • Fixed WinNT/2k/IE 5.5 java related incompatibility

WebMO Version 3.0 (May 2001)

  • Updated daemon to support several simultaneously running jobs (as desired)
  • Support for multiple remote computational servers
  • Visualization of molecular orbitals (Windows/PC clients only)
  • User-customizable folders
  • Spreadsheet summaries of selected jobs
  • Individual user job calculation templates

WebMO Version 2.2 (May 2001)

  • Added support for MOPAC 2000
  • Folder-based job organization system
  • Fragment library added to editor
  • Ability to translate and rotate selections added to editor
  • Bonds are now added on imported jobs
  • Various user interface improvements and bug fixes

WebMO Version 2.1(Dec. 2000)

  • Fully customizable calculation support through user-editable template files
  • Added ability to restart failed jobs
  • Various user interface improvements and bug fixes

WebMO Version 2.0 (Oct. 2000)

  • Added support for IR spectrum visualization
  • Added support for NMR spectrum visualization
  • Added support for partial charge visualization
  • Gaussian checkpoint files are now supported
  • Gaussian DFT methods are now supported
  • Improved job monitoring (can view output file of running jobs)
  • Improved Java-related international support
  • Improved Editor applet class structure
  • Migrated scratch directory settings to System Manager
  • Various user interface improvements and bug fixes

WebMO Version 1.1 (June 2000)

  • Added support for MOPAC 6/7
  • Added support for GAMESS
  • Added 'Interface Manager' to WebMO Administration
  • Migrated interface files to <webmo>/cgi-bin/interfaces
  • Job Manager filters now stay applied after a 'Refresh'
  • Various bug fixes

WebMO Version 1.0 (Feb. 2000)

  • Works fully with Netscape 4.07+ (PC, unix), IE 4.0+ (PC, unix), and HotJava 3.0+ (PC, Macintosh)
  • Provides access to Gaussian 94/98
  • Integrated 3D molecular editor and viewer
  • Full administrative capabilities
  • Job control (start, kill)
  • Dipole moment visualization
  • Vibrational mode visualization
  • Provides access to raw Gaussian output
  • Ability to import pre-existing Gaussian jobs

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