This is the Linux app named nwbas2ecce whose latest release can be downloaded as nwbas2ecce.zip. It can be run online in the free hosting provider OnWorks for workstations.
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SCREENSHOTS:
nwbas2ecce
DESCRIPTION:
The basis sets included with ECCE have -- as far as I can tell -- not been updated for many years. In addition, many of the newer basis sets that come with nwchem aren't included, such as the def2- series.
nwbas2ecce is a python script that aims to automate as much as possible of the conversion process of a nwchem basis set file into the files necessary for ECCE to included it in the basis set tool.
The process isn't completely automatic, but I also believe that it shouldn't be to avoid stuff-ups -- however, the amount of manual editing is kept to a minimum.
Note that these script are run in the terminal. The screenshot is of the basis set tool in ECCE, not this piece of software.
Audience
Science/Research
User interface
Command-line
Programming Language
Python
Categories
This is an application that can also be fetched from https://sourceforge.net/projects/nwbas2ecce/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.