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WebMO - Computational chemistry on the WWW
Recent news

WebMO 19.0 is now available for free download!

WebMO 19.0 Pro and Enterprise have a variety of additional features and is available for purchase.

The WebMO app is now available for iOS and Android.

March 31, 2020
WebMO Version 19.0 (January 2019)

  • Interactive spectra (IR, Raman, MNR) and plots (optimization, scans)
  • Web-based REST interface to access job results, job management, and administration from outside WebMO
  • Interactive data exploration using Python / Jupyter
  • Export of job results in portable JAvaScript Object Notation (JSON) format using emerging QC JSON schema
  • Parsing of transition orbitals for excited states (Gaussian)
  • Additional compatability and bug fixes

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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