Jmol / Patches / #19 Spherical basis funcs and MolDen file format

#19 Spherical basis funcs and MolDen file format

Status: closed

Owner: nobody

Labels: File IO (8)

Priority: 5

Updated: 2008-08-14

Created: 2007-10-22

Creator: Matt Zwier

Private: 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 - 2007-10-22

MO basis function/MolDen file format patch

Jmol-molden-mocalc.patch

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Bob Hanson - 2008-08-14

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

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implemented.

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Spherical basis funcs and MolDen file format

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#19 Spherical basis funcs and MolDen file format

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