17.1 (unreleased)¶

Allow to compile with OpenMP support (this does not imply OpenMP parallelization of the code).
Update in CMake framework: pass compilers as cmake variables, not as environment variables.
Bugfix in KRCI module (subroutine STRTYP_GAS_REL), reported by Shigeyoshi Yamamoto.

17.0 (2017-12-12)¶

DIRAC17 release.

New features:

Kramers restricted Polarization Propagator in the ADC framework for electronic excitations, activated with ”.POLPRP”.

M. Pernpointner. The relativistic polarization propagator for the calculation of electronic excitations in heavy systems. J. Chem. Phys. 140, 084108 (2014); http://dx.doi.org/10.1063/1.4865964

M. Pernpointner, L. Visscher and A. B. Trofimov. Four-component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin-Orbit Coupling Effects. J. Chem. Theory Comput. (2017) submitted.
Polarizable embedding using PElib (https://gitlab.com/pe-software/pelib-public). Activated with ”.PEQM”, additional options under *PEQM.

Reference: E. D. Hedegård, R. Bast, J. Kongsted, J. M. H. Olsen, and H. J. Aa. Jense: Relativistic Polarizable Embedding., J. Chem. Theory Comput. 13, 2870-2880 (2017); http://doi.org/10.1021/acs.jctc.7b00162

New and numerically stable procedure for elimination/freezing of orbitals at SCF level. Author: T. Saue.
New ”.MVOFAC” option in *KRMC input section. Author: H. J. Aa. Jensen.
New easier options for point charges in the .mol file: “LARGE POINTCHARGE” or “LARGE NOBASIS” (the two choices are equivalent).
Added the RPF-4Z and aug-RPF-4Z basis sets for f-elements to the already existing files with sets for s, p and d elements. Deleted the aug-RPF-3Z set as that was not an official set.
Write out effective Hamiltonian in Fock space coupled cluster to a file for post processing. Can be used with external code of Andrei Zaitsevskii (St. Petersburg).
Provided memory counter for RelCC calculations, what is suitable for memory consuming large scale Coupled Cluster calculations. See the web-documentation.
Updated basis_dalton/ with basis set updates in the Dalton distribution:
fix of errors in Ahlrichs-pVDZ (several diffuse exponents were a factor 10 too big)
fix of errors for 2. row atoms in aug-cc-pCV5Z
added many atoms to aug-cc-PVTZ_J
added many Frank Jensen “pc” type basis sets
added Turbomole “def2” type basis sets

Error corrections:

Fixed errors for quaternion symmetries in 2-electron MO integrals used in CI calculations with GASCIP. It is now possible to do CI calculations with GASCIP for C1 symmetry (i.e. no symmetry).
Fixed the p exponents for Na in the dyall 4z basis sets to match the archive. The changes are small so should not significantly affect results.
Fixed compilation of XCFun on Mac OS X High Sierra.
Fixed error for parallel complex CI or MCSCF with GASCIP

New defaults:

.SKIPEP is now default for KR-MCSCF, new keyword .WITHEP to include e-p rotations

Performance improvements:

restored integral screening behavior from DIRAC15

16.0 (2016-12-12)¶

DIRAC16 release.

New features:

RELCCSD expectation values aka first-order unrelaxed analytic energy derivative. For more information, see J. Chem. Phys. 145 (2016) 184107 as well as test/cc_gradient for an example.
Calculation of approximate dipole intensities together with the excitation energies in Fock space CC. See test/fscc_intensities for an example.
Improved start potential for SCF: sum of atomic LDA potentials, generated by GRASP.

New defaults:

Negative denominators (e.g. appearing in core ionized systems) accepted in RELCCSD
AOFOCK is now default if at least 25 MPI nodes (parallelizes better than SOFOCK). .AOFOCK documented.

Error corrections and updates in isotope properties for the following atoms:

Br isotope 2: quadrupole moment .2620 -> .2615
Ag isotope 2: magnetic moment .130563 -> -.130691 (note sign change)
In isotope 2: quadrupole moment .790 -> .799
Nd magnetic moments of isotopes 4 and 5 were interchanged: -0.065 -> -1.065 and -1.065 -> -0.065
Gd: quadrupole meoments of isotopes 4 and 5 updated: 1.36 -> 1.35 and 1.30 -> 1.27
Ho isotope 1: quadrupole moment updated 3.49 -> 3.58
Lu isotope 2: quadrupole moment updtaed 4.92 -> 4.97
Hf isotope 1: mass was real*4, not real*8, thus 7 digits instead of 179.9465457D0 (i.e. approx 179.9465)
Ta isotope 1: quadrupole moment added 0.00 -> 3,17
Tl isotope 1: nuclear moment 1.63831461D0 -> 1.63821461D0 (typo, error 1.d-4)
Pb isotope 3: nuclear moment 0.582583D0 -> 0.592583D0 (typo, error 1.d-2)
Po isotope 1: nuclear moment added: 0.000 -> 0.688

Framework improvements:

Faster Dirac compilation due to implemented OBJECT libraries (requires CMake of version at least 2.8.10).
Run benchmark tests and only benchmark tests with “ctest -C benchmarks -L benchmark”.
Change any tab character in coordinate specifications in .mol file to a blank. (tab characters have been reported to cause errors in reading coordinates).
Added OPENBLAS in search list for blas and lapack libraries.
Made keyword .X2Cmmf case insensitive.
Cache compiler flags.

Bug fixes:

Bugfix: MCSCF and GASCIP was not correct for odd number of electrons.
Bugfix: now .CASSCF works again for KRMSCF input.
Bugfix: KRMSCF was not converging is some cases (problem reported by Miro Ilias for Os atom).
Bugfix: “all” keyword for ”.GAS SHELLS” was not recognized (problem reported by Miro Ilias).
Bugfix for numerical gradient when automatic symmetry detection: do no move or rotate molecule for finding highest possible symmetry because then the numerical gradient will not be correct (problem reported by Miro Ilias).
Bugfix for spinfree X2Cmmf and linear symmetry.
Bugfix: restored “make install” target.
Bugfix: Test reladc_fano does not report failure if Stieltjes is deactivated.

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