ECCE: Difference between revisions
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ECCE is a multi-purpose GUI software suite designed for the creation, submission, and visualization of calculations in a number of formats. | 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. | It currently supports Amica, Gaussian ('98,'03), GAMESS-UK and NWChem input/output. | ||
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1.) ECCE organizer... | 1.) ECCE organizer... | ||
Allows the monitoring of all running and completed jobs. | Allows the monitoring of all running and completed jobs. | ||
Allows creation of new input files via a calculation editor. | Allows creation of new input files via a calculation editor. | ||
2.) Calculation editor... | 2.) Calculation editor... | ||
Allows the user to set up, from scratch, calculations in Amica, Gaussian ('98,'03), GAMESS-UK and NWChem format. | Allows the user to set up, from scratch, calculations in Amica, Gaussian ('98,'03), GAMESS-UK and NWChem format. | ||
Links to the various ECCE tools build the structure and provide theory/basis set information etc. to generate a complete input file. | Links to the various ECCE tools build the structure and provide theory/basis set information etc. to generate a complete input file. | ||
Enables submission of calculations to UNIX clusters. | Enables submission of calculations to UNIX clusters. | ||
3.) Molecule builder... | 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. | 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... | 4.) Basis set/ECP library... | ||
Currently over 240 basis sets and ECPs in the library, selectable by atom type. | Currently over 240 basis sets and ECPs in the library, selectable by atom type. | ||
5.) Visualization tool... | 5.) Visualization tool... | ||
Displays vibrational frequencies, MOs, Spin and electron densities, Dipole/Quadrupole moments, Mulliken charges, | Displays vibrational frequencies, MOs, Spin and electron densities, Dipole/Quadrupole moments, Mulliken charges, | ||
Geometry optimization steps and Energies. | Geometry optimization steps and Energies. | ||
Revision as of 16:06, 26 October 2007
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
Organize, manipulate and create calculations in ECCE
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.
Links to the various ECCE tools build the structure and provide theory/basis set information etc. to generate a complete input file.
Enables submission of calculations to UNIX clusters.
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
ECCE is not installed on the user workstations by default. Speak to Steven, Ata, or Torstein on how to install and configure ECCE on your machine.
Links
The main homepage... [[1]]