Dalton 2016.2

Announcements from the Dalton developers
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Posts: 395
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

Dalton 2016.2

Post by hjaaj » 12 Jul 2016, 16:41

Today we release Dalton2016.2. Registered users who have received Dalton2016 download information can fetch the Dalton2016.2 tar file from the Dalton download directory.

Changes and bugfixes in this update (copied from the CHANGELOG):
## [2016.2] (2016-07-12)

### Added
- Added and documented Basis=INTGRL option for ATOMBASIS in .mol file.
- Included Be in cc-pV5Z basis set

### Fixed
- More robust code for reading exponents and contraction coefficients in Dalton-type basis set files, incl. such files from EMSL
- Work-around for Intel 15 compiler I/O problem in some response calculations
- Fix for spin-orbit coupling (SOC) between S/T excited states of same symmetry (problem reported on daltonforum.org)
- Further fixes of MCSCF in **PROPERTIES for more than 255 basis functions - hopefully it is OK now for all requests.
- Fixed an error in the manual for spin-dipole (problem reported on daltonforum.org)
- Fix of open-shell Hartree-Fock occupation output (only output, not the calculation, was wrong if ROHF was followed by MCSCF)
- Fix of Douglas-Kroll post-SCF with less than 256 contracted basis functions, but more than 255 uncontracted basis functions
- Fix of an insufficient memory error for construction of 2-el. integrals in Dirac format with more than 255 basis functions
- Removed OpenACC CMake variable (currently no OpenACC directives in Dalton).
On behalf of the Dalton authors, Hans Jørgen Aa. Jensen.

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