[DDDEC-news] Version 3.4.4 of Chargemol DDEC program released

[Thomas M. <tho...@gm...>]

Hi,

Version 3.4.4 of the Chargemol DDEC program has been uploaded to
ddec.sourceforge.net

This version includes the following improvements:

1) Cube files containing the spin density can now be read for CP2K and GPAW
jobs.

2) Larger sized cube and xsf files can now be read. (Their length is no
longer limited by the read buffer size.)

3) The DDEC overlap populations are computed and printed to the
overlap_populations.xyz file.

4) If the charge type (i.e., DDEC3 or DDEC6) is not specified in the
job_control.txt file, the program now defaults to DDEC6 analysis.

5) Minor program updates and bug fixes.

Please note that starting from the prior version, the number of core
electrons replaced by pseudopotential for CP2K and SIESTA jobs can now be
input into the job_control.txt file. See program manual for instructions on
how to do this.

Sincerely,

Tom Manz
assistant professor
Chemical & Materials Engineering Department
New Mexico State University