Dalton2016.1

Announcements from the Dalton developers
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hjaaj
Posts: 313
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Dalton2016.1

Post by hjaaj » 07 Apr 2016, 16:08

Today we have released Dalton2016.1. Registered users who have received Dalton2016 download information can fetch the Dalton2016.1 tar file from the Dalton download directory.

Changes and bugfixes in this update (copied from the CHANGELOG):

[2016.1] (2016-04-07)

Added
- Possibility to read basis set files as made by the EMSL web site
(this makes it possible to also read basis set files in emsl format in the distributed basis sets
as e.g. aug-pcseg-1; only LSDALTON has been able to read them so far)

Fixed
- MCSCF in **PROPERTIES for more than 255 basis functions (fixes problem with MCSCF shielding reported on daltonforum.org)
- Make sure molecule is not moved in ADDSYM during numerical differentiation
- Fixed error in the printing of the cpu/wall time used in Sirius
- Fixed error in PBEc functional: gave NaN when rho was zero.
- Polished some format statements to reduce number of compiler warnings
- Fixed error in memory addressing for MCSCF g-tensor calculations
- Fixed 2 errors in author list for WIRE dalton publication in dalton output
- Removed unsupported configure options.

On behalf of the Dalton authors, Hans Jørgen Aa. Jensen.

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