15.0 (2015-12-16)

  • FanoADC-Stieltjes: Calculation of decay widths of electronic decay processes.
  • Better convergence for open-shell calculations, using .OPENFAC 0.5 as default. Final orbital energies are recalculated with .OPENFAC 1.0, for IP interpretation.
  • Performance improvement for MP2 NO: only transform (G O|G O) integrals instead of (G G|G G).
  • Geometry optimization with xyz input.
  • Performance improvements for determinant generation in GASCIP.
  • Use Kramers conjugation on CI vectors (cuts time for CI in half for ESR doublets).
  • ANO-RCC basis: Fixed Carbon basis set (wrong contraction coefficients, see [MOLCAS ANO-RCC](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 tot he 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 and ANO-DK3 basis sets from the included basis set library.
  • Update PCMSolver module to its [1.0.4 version](https://github.com/PCMSolver/pcmsolver/releases).
  • Do not write Hartree-Fock in output if it is a DFT calculation, write DFT.
  • Fix a bunch of problems where the number of arguments of the call does not match the subroutine definition (submitted by Martin Siegert).
  • Fixed plotting of the electrostatic potential (electronic part was factor 2 too large).
  • Configuration framework uses [Autocmake](http://autocmake.org).

14.1 (2015-07-20)

  • Added OpenBLAS to default blas search list.
  • Fixed misleading error message for .OPEN SHELL input.
  • Workaround for CMake warning about nonexistent run_pamadm target.
  • Intel compilers xHost flag automatic detection only upon request (-D ENABLE_XHOST_FLAG_DETECTION=ON).
  • Fixed minor issues to allow compilation using IBM XL Fortran compiler (thanks to Bob Walkup, IBM).
  • Update PCMSolver module to its [1.0.3 version](https://github.com/PCMSolver/pcmsolver/releases).

14.0 (2014-12-12)

  • DIRAC14 release, see doc/release/release-statement.txt