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Free download nwbas2ecce to run in Linux online Linux app to run online in Ubuntu online, Fedora online or Debian online

This is the Linux app named nwbas2ecce to run in Linux online 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 to run in Linux online


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



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.

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