#19 Spherical basis funcs and MolDen file format

closed
nobody
File IO (8)
5
2008-08-14
2007-10-22
Matt Zwier
No

Patch against SVN revision 8494 adds:

1) Support for the MolDen (http://www.cmbi.ru.nl/molden/molden.html) file format:
* XYZ geometry
* Basis set
* MO energy and coefficients

2) Additional basis function support for MO isosurface generation:
* Spherical D (5D) functions
* Spherical F (7F) functions
* Cartesian F (10F) functions

3) Spherical basis function support for Gaussian file imports.

Additionally, this patch fixes an apparent bug in AtomSetCollectionReader.getStrings() which caused it to return an array containing multiple copies of the first field.

Discussion

  • Matt Zwier
    Matt Zwier
    2007-10-22

    MO basis function/MolDen file format patch

     
  • Bob Hanson
    Bob Hanson
    2008-08-14

    • status: open --> closed
     
  • Bob Hanson
    Bob Hanson
    2008-08-14

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    implemented.