Editing ECCE (section)

== Features ==

'''1.) ECCE organizer...'''

Stores, manages, and monitors all running and completed jobs.

Allows creation of new input files via a calculation editor.

'''2.) Calculation editor...'''

Allows the user to set up, from scratch, calculations in Amica, Gaussian ('98,'03), GAMESS-UK and NWChem format.

Combines the various ECCE tools to create the chemical structure, then inputs the theory/basis set/job-type etc. information to generate a complete input file.

Enables submission of calculations to remote UNIX clusters (supporting LSF™, PBS™, NQE/NQS™, LoadLeveler™ and Maui Schedulers).

'''3.) Molecule builder...'''

Not as effective a tool as MOLDEN and Gauss View, but can import a range of structure-file formats (pdb, xyz, MVM, CML, and NWChem/GAMESS/Q-CHEM output) and export this to the calculation editor. It also has a large structure database for creation of larger organic and bio-molecules.

'''4.) Basis set/ECP library...''' 

Currently over 240 basis sets and ECPs in the library, selectable by atom type.

'''5.) Visualization tool...'''

Compatible with Amica, Gaussian ('98,'03), GAMESS-UK and NWChem output stored in the ECCE organizer.

Displays geometry optimization steps and energies, vibrational frequencies, MOs, Spin and electron densities, Dipole/Quadrupole moments, charges, etc.