Release of Dalton 2016

[hjaaj]

Dear Dalton and LSDalton users,

The Dalton author group is happy to announce the release of Dalton2016.

See http://daltonprogram.org for up-to-date information about how to obtain a licence and download the new release; and how to cite use in publications.
Note that we have a simplified procedure for users with valid a Dalton2015 licence (if you remember your username and password).

Because of conflicts with options for external libraries our two key programs, Dalton and LSDalton, are this time distributed as separate tar files - remember to download both of them if you want to use both of our programs.

New features in LSdalton:

• RI-MP2
  DEC-RI-MP2
  DEC-CCSD
  DEC-CCSD(T)
  PCM, energies and polarisabilities
  XCFUN
  ADMMS, ADMMP, ADMMQ
  SNOOP
  Nuclear selected NMR shielding tensor

New features in Dalton:

• New faster CC3 module (Main authors: Rolf H. Myhre and Henrik Koch)
  Parallel AO-SOPPA (Main authors: Frederik Beyer Kjær Hansen and Rasmus Faber)
  QFIT library - fitting charges and, if desired, dipoles to simulate the electrostatic potential from a QM wave function: (Main author: Casper Steinmann)
  Vibrational averaging of NMR coupling constants at SOPPA/MP2 level (Main author: Rasmus Faber)

We have enjoyed working out the theory for all the new features and implementing them. We hope that you will also find them useful.

On behalf of all the Dalton2016 authors, and with our wishes for Happy Holidays and a Happy New Year - May the force be with you, also in your computational chemistry work!

Hans Jørgen Aa. Jensen.

[hjaaj]

In the release message I forgot to list the bug fixes in the Dalton program since version 2015.1. Sorry about that. They follow here:

• Ahlrichs-TZV basis: Fixed error in an exponent for Boron
• ANO-RCC basis: Fixed Carbon basis set (wrong contraction coefficients, see MOLCAS ANO-RCC page http://www.molcas.org/ANO/).
• ANO-RCC basis: Modified the 3 Th h-functions by replacing them with the 3 Ac h-functions to Th.
  (A mistake was made in the original work when the 3 Th h-functions were made, and this has never been redone. They are too diffuse, exponents (0.3140887600, 0.1256355100, 0.0502542000) for Th, Z=90, compared to (0.7947153600, 0.3149038200, 0.1259615200) for Ac, Z=89, and (0.8411791300, 0.3310795400, 0.1324318200) for Pa, Z=91.
  We have selected to just replace the 3 Th h-functions with those from the Ac basis set, because the Ac g-functions are quite close to the Th g-functions, closer than Ac g-functions, and therefore differences in results compared to optimized Th h-functions should be minimal.)
  Thanks to Kirk Peterson for pointing out the Th problem on http://daltonforum.org.
• Fixed reading of ANO-RCC basis set library file.
• Bug fix for when more than 30 excitation energies requested (EIGENVALUES NOT PAIRED problem reported by Frank Jensen).
• Fixed some bugs for two byte packing of derivative and spin-orbit two-electron integrals.
• Fixed .NEWTRA integral transformation for 32 bit integers and exactly n*256 orbitals and no integer overflow test (the first 32 bits of (n*256)**4 are zero !!!).
• Improved performance of .NEWTRA integral transformation for response calculations.
• Do not include floating orbitals in calculation of smallest atom-atom distance.
• Enable Tamm-Dancoff approximation (.TDA) for embedding models, e.g. PE, PCM etc.
• Provide date and time stamp also for Darwin (i.e. MacOSX).
• Assume nobody uses gfortran version 4.0.2 any more (removed special test for that)

[tkjaer]

A new version of LSDalton have been added to the download folder

LSDalton1.2.tar.gz

This version includes 2 bugfixes

1. Fixing the "make install" command
2. A bug in the handling of cartesian basis functions was identified and fixed

[simensr]

A new LSDalton version has been added to the download folder:

LSDalton1.3.tar.gz

This version includes:

1. bugfixes and improvements for the handling of non-integer point and molecular charges (as needed by Chemshell interface)
2. update of cmake structure and test handling