2015.1 patch

Announcements from the Dalton developers
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bast
Posts: 1210
Joined: 26 Aug 2013, 13:22
First name(s): Radovan
Last name(s): Bast
Affiliation: none
Country: Germany

2015.1 patch

Post by bast » 20 Jul 2015, 13:05

Dear Dalton users,

today we have released few fixes and updates as the 2015.1 patch (changes are listed below).
The 2015.1 source tarball is available under http://daltonprogram.org/dalton2015_download/

Best regards,
Radovan Bast


Common

- Added ANO-RCC basis set.

DALTON

- Update PElib (v.1.2.3): Workaround for faulty system detection using Macports CMake.
- Fixed a bug with Intel Compiler 15 during initialization of Cauchy-Schwarz parameters.
- Fixed a bug for parallel build on some systems.
- Fixed a segmentation fault for approx. 3000 basis functions
(an array was allocated in stack memory, and became too big for default size of stack memory).
- Fixed a bug in CC sumrules.
- Fixed a bug in the preoptimization, i.e. when using smaller basis sets first to geometry optimize molecule.
- Fixed some far from optimal defaults for preoptimization.
- Fixed geometry optimization for HS-ROHF and HS-RODFT with symmetry - .SINGLY input option under '\*SCF INPUT'
(use numerical gradients as analytical gradients are only implemented without symmetry).
- Some minor corrections to the Dalton manual.
- More reasonable output for TPCD.

LSDALTON

- Fixed .UNCONT for EMSL's Dalton basis set format.

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