WebMO Revision History

WebMO Version 24.0 (July 2024)

• Ab Initio molecular dynamics calculations
• REST-based access to job templates for automated job submission
• Support for dummy atoms within editor and z-matrix editor
• Interactive visualization of properties, orbitals and spectra within Jupyter notebooks
• Support for multi-core calculations in OpenMOPAC
• Transparent background support on saved images
• Additional compatibility and bug fixes

WebMO Version 23.0 (May 2023)

• Specification of layers / atom groups within the editor
• ONIOM (QM/QM2, QM/MM) calculation support
• Interaction energy (counterpoise or SAPT) calculations
• New support for XTB tight binding code
• Support for OpenMOPAC Excited State and UV-Vis Spectra calculations
• HTML Export can now directly open an orbital, normal mode, surface, spectrum, plot
• Maximum simultaneously running jobs can be limited on per user basis (built-in queue only)
• Additional compatibility and bug fixes

WebMO Version 22.0 (August 2022)

• Integrated 2-D line structure editor for large molecules and/or complex stereochemistry
• Improved submission and processing of 1-D and 2-D coordinate scan
• Python library for submitting jobs and accessing results (via REST interface)
• Partial and full structure pre-optimization with molecular mechanics
• Enhanced support for SLURM batch queues
• Support for OpenMopac 22, Orca 5.0, Psi4 1.6
• Additional compatibility and bug fixes

WebMO Version 21.0 (August 2021)

• Automated vibrational frequency scaling for different methods/basis sets
• Computed NMR spin-spin coupling constants and realistic spectra with peak splitting
• Natural Transition Orbitals (NTO's) for visualization of excited states and electron density changes
• Vibrational Circular Dichroism (VCD) spectra for absolute stereochemical determination
• Higher-performance file-locking for NFS4 or large job databases
• Compatibility with latest version of computational engines (Gamess, Gaussian, NWChem, Orca, PSI4, Q-Chem)
• Additional compatibility and bug fixes

WebMO Version 20.0 (June 2020)

• Support for TeraChem (GPU-accelerated calculations), Psi4 1.3, and Q-Chem 5.3
• Display of realistic NMR ¹H spectra with splittings
• Built-in extended Huckel, symmetry, and mechanics calculations included with WebMO Basic
• Support for Shibboleth single sign-on and Active Directory authentication (Enterprise)
• Enhanced View Job page: Sortable and filterable results tables
• Right-click for viewing jobs in new tabs
• Additional compatibility and bug fixes

WebMO Version 19.0 (January 2019)

• Interactive spectra (IR, Raman, NMR) 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 compatibility and bug fixes

WebMO Version 18.1 (May 2018)

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

WebMO Version 18.0 (December 2017)

• Compatibility 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 compatibility 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 compatibility 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