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Basis set reader (s-bas)

This code is an example how to read basis sets in TURBOMOLE format. It also features some basic IO like reading geometries form TURBOMOLE coordinate files or in XMOL format as well as a command line interface.

The basis sets in TURBOMOLE format can be obtained at the TURBOMOLE basis set library or at EMSL Basis Set Exchange Portal.

How to use?

Set up a ~/.soulrc with:

# ~/.soulrc, config-file for s-bas
$basdir /path/to/basis/set/library
$end

Any basis set can be read in with

sbas -b BASISNAME

By default the a geometry is required to set up the basis for the particular molecule, like

sbas -b def2-QZVP coord

What is it good for?

The program does actually nothing with the basis, but counting basis functions. You are encouraged to use it for some quantum chemical calculation.

To be honest this is rather a backup then an ongoing project. This code will be incorporated in my QC code as soon as I have closed the gap between reading the basis and doing a SCF.

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FORTRAN example for reading basis sets in TM format

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