WebMO Features

	Recent news WebMO 8.0 is now available for free download! WebMO 8.0 Pro and Enterprise have a variety of additional features and is available for purchase. WebMO can now be installed on Windows, Mac, and Unix servers!
May 13, 2008

WebMO Features

Integrated Java 3D molecular editor

Easy to use click-and-draw interface

True 3D rotation, translation, and zooming

Access to the first 92 elements

Display and/or adjust bond distances, angles, and dihedral angles

Clean-up feautures automatically add hydrogens, set hybridization, idealize bond angles and bond lengths

Integrated molecular mechanics for complex molecular structures

Enhanced 3D graphics and performance

Keyboard shortcuts to speed building of molecules

Import existing XYZ, MOL or PDB structures directly into the editor

Import existing G9x, Gamess, Molpro and Mopac input files directly into the editor

Extendable fragment library

Ability to translate and rotate selected fragments

Support for Gaussian 94/98/03

Built-in support for single point energy, geometry optimization, transition state optimization, vibrational frequencies, NMR shifts, UV-Vis spectra, bond order analysis, coordinate scans, molecular and natural orbitals, SADDLE calculations, IRC calculations, and user-specified jobs
Fully customizable calculation support through user-editable template files
Built-in support for ab initio (Hartree-Fock, MP2), DFT, and semi-empirical calculations (AM1, PM3), and user-specified levels of theory
Suggested basis sets for the novice, and user specified basis sets for greater control
Full access to the Gaussian input file before it is submitted
Support for Gaussian checkpoint files

Support for GAMESS (JUNE 6 1999 and higher)

Built-in support for molecular energy, geometry optimization, transition state optimization, vibrational frequencies, NMR shifts, UV-Vis spectra, IRC calculations, molecular orbitals, and user-specified jobs
Fully customizable calculation support through user-editable template files
Built-in support for ab initio (Hartree-Fock, GVB, CCSD) and DFT levels of theory
Suggested basis sets for the novice, and user specified basis sets for greater control
Full access to the GAMESS input file before it is submitted

Support for PC-Gamess

Built-in support for molecular energy, geometry optimization, transition state optimization, vibrational frequencies, UV-Vis spectra, IRC calculations, molecular orbitals, and user-specified jobs
Fully customizable calculation support through user-editable template files
Built-in support for ab initio (Hartree-Fock, GVB, CCSD) and DFT levels of theory
Suggested basis sets for the novice, and user specified basis sets for greater control
Full access to the PC-Gamess input file before it is submitted

Support for Molpro 2002/2006

Built-in support for single point energy, geometry optimization, transition state optimization, vibrational frequencies, coordinate scans, molecular orbitals, and user-specified jobs
Fully customizable calculation support through user-editable template files
Built-in support for ab initio (HF, MP2, CCSD), DFT, and user-specified levels of theory
Suggested basis sets for the novice, and user specified basis sets for greater control
Full access to the Molpro input file before it is submitted

Support for Mopac 6/7/2000/2002/2007

Built-in support for SCF energy, geometry optimization, transition state optimization, SADDLE calculations, IRC calculations, vibrational frequencies, thermochemistry, and user-specified jobs
Fully customizable calculation support through user-editable template files
Built-in support for PM3, AM1, and MINDO Hamiltonians
Suggested basis sets for the novice, and user specified basis sets for greater control
Full access to the Mopac input file before it is submitted

NWChem 4/5

Built-in support for single point energy, geometry optimization, vibrational frequencies, NMR shifts, UV-Vis spectra, coordinate scans, molecular, and user-specified jobs
Fully customizable calculation support through user-editable template files
Built-in support for ab initio (Hartree-Fock, MP2, CCSD), DFT, and user-specified levels of theory
Suggested basis sets for the novice, and user specified basis sets for greater control
Full access to the NWChem input file before it is submitted

Q-Chem 2/3

Built-in support for single point energy, geometry optimization, vibrational frequencies, NMR shifts, excited states, coordinate scans, molecular and natural orbitals, and user-specified jobs
Fully customizable calculation support through user-editable template files
Built-in support for ab initio (Hartree-Fock, MP2, CCSD), DFT, and user-specified levels of theory
Suggested basis sets for the novice, and user specified basis sets for greater control
Full access to the Q-Chem input file before it is submitted

Tinker 4

Built-in support for single point energy, geometry optimization, vibrational frequencies, and SADDLE calculations
Fully customizable calculation support through user-editable template files
Support for the MM2, MM3, and OPLS/AA force fields
Full access to the Tinker input file before it is submitted

Graphical and Text Presentation of Results

3D viewer with ability to rotate, translate, and zoom
Export structure in a variety of formats
IR spectrum visualization
Vibrational mode visualization
Animations of vibrational modes
NMR spectrum visualization
UV-Vis spectrum visualization
Partial charge visualization
Animations geometry optimization and IRC pathways
Dipole moment visualization
Access to raw output file
Tables of energies, thermochemistry, rotational constants, etc.

Job Manager for Job Organization and Control

Enhanced user interface
Provides access to past and present WebMO jobs
Folder-based job organization system
Ability to view, download and delete past WebMO jobs
Ability to kill currently running WebMO jobs
Ability to easily restart failed jobs
Access to raw output from jobs
Email notification of job completion
Download output from completed jobs
Import existing computational chemistry jobs

Full On-Line Adminstration

Add, edit, disable, or delete WebMO users
Import lists of users from a class list
Limit user CPU time, either on a per job or commulative basis
View, download, and delete jobs from all WebMO users
Configure system and WebMO settings
Configure computational chemistry interface settings

WebMO Pro and WebMO Enterprise are commercial add-ons to the freeware WebMO computational chemistry package. They feature a variety of powerful enhancements that are suitable for serious education, commercial, or research-level users.

Pro features

Support for multiple remote computational servers
Visualization of molecular orbitals and NBOs on all platforms using Java based viewer
Visualization of electron density, electrostatic potential, and electrophilic/nucleophilic surfaces
Improved job organization with unlimited user-customizable folders
Creation of spreadsheet summaries to compare results from multiple jobs
Integrated z-matrix editor
1-D coordinate scanning (Gaussian, Molpro, MOPAC, NWChem)
Integrate with other visualization and analysis programs
Individual user job calculation templates

Enterprise features
Enhanced administrative control through user-definable groups of users
Interface to existing batch queuing system (PBS, NQS, Sun Grid Engine, LSF)
External authentication through PAM, NIS, LDAP, etc.
Run jobs under existing system accounts
Store jobs in user's home directories