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2013.4 patch

Posted: 10 Jul 2014, 14:29
by bast
Dear Dalton users,

we have released few fixes as the 2013.4 patch (changes are listed below).

You can apply the patch in-place using the update.py script.
After that you need to compile the changes:

Code: Select all

$ cd build
$ make
Alternatively you can download the 2013.4 version as a new
tarball from http://daltonprogram.org/dalton2013_download/

Best regards,
Radovan Bast


DALTON

- Memory bugfix for serial PCM calculations (segmentation fault for large PCM cavities).

LSDALTON

- Fixed a bug in the Basis set reading. This bugfix affects almost no basis sets, and none of the standard basis sets,
but a very few general contracted basis sets where the first contracted function had much smaller
number of primitives compared to the last: Basis sets such as the pcS-1 basis set.
- Reduced the memory requirements for internal MPI buffer handling.