:orphan:
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