ECCE
ECCE is a multi-purpose GUI software suite designed for the creation, submission, and visualization of calculations in a number of formats.
It currently supports Amica, Gaussian ('98,'03), GAMESS-UK and NWChem input/output.
Features
1.) ECCE organizer...
Allows the monitoring of 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 the likes of 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.
4.) Basis set/ECP library...
Currently over 240 basis sets and ECPs in the library, selectable by atom type.
5.) Visualization tool...
Displays vibrational frequencies, MOs, Spin and electron densities, Dipole/Quadrupole moments, Mulliken charges, Geometry optimization steps and Energies.
Installation
The ECCE package comes in two parts: an Apache web-server and the ECCE GUI program, which runs on top of the web-server.
Neither component is installed on the user workstations by default and the Apache web-server requires root-access to install and start.
To install and configure ECCE on your machine, speak to Steven, Ata, or Torstein, who have installed it before and can give you the binaries and installation-README pdf file. Further information is available on the ECCE homepage (see link below).
Links
The main homepage...