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--- features [2016/12/12 19:55] – hjaaj
+++ features [2017/12/12 12:38] – tsaue
@@ Line 1: / Line 1: @@
+==== New features in DIRAC17 ====
+  * Kramers-restricted Polarization Propagator in the ADC framework for electronic excitations, activated with [[http://diracprogram.org/doc/release-17/manual/wave_function/polprp.html|”.POLPRP”]].
+     * References:
+       *  M. Pernpointner. //The relativistic polarization propagator for the calculation of electronic excitations in heavy systems.// [[http://dx.doi.org/10.1063/1.4865964|J. Chem. Phys. 140, 084108 (2014)]]
+       * 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.
+     * Tutorials:
+        * [[http://diracprogram.org/doc/release-17/tutorials/polprp/general.html|Computing Electronic Excitations using the Propagator Module POLPRP]]
+        * [[http://diracprogram.org/doc/release-17/tutorials/polprp/osmium.html|Full scope application of POLPRP to an osmium carbonyl complex]]
+  * New expectation values in the KRCI module:
+      * [[http://diracprogram.org/doc/release-17/manual/wave_function/krci.html#mhyp|Magnetic hyperfine interaction]].
+         * Reference: T. Fleig and M. K. Nayak. //Electron electric dipole moment and hyperfine interaction constants for ThO//. [[http://dx.doi.org/http://dx.doi.org/10.1016/j.jms.2014.03.017|J. Mol. Spectrosc., 300:16, 2014]]
+      * [[http://diracprogram.org/doc/release-17/manual/wave_function/krci.html#eedm|Electron electric dipole moment interaction]].
+         * Reference: see T. Fleig and M. K. Nayak. //Electron electric-dipole-moment interaction constant for HfF<sup>+</sup> from relativistic correlated all-electron theory//. [[http://pra.aps.org/abstract/PRA/v88/i3/e032514|Phys. Rev. A, 88:032514, 2013]]
+      * [[http://diracprogram.org/doc/release-17/manual/wave_function/krci.html#ensps|Nucleon-electron scalar-pseudoscalar interaction]].
+         * Reference: M. Denis, M. Nørby, H. J. Aa . Jensen, A. S. P. Gomes, M. K. Nayak, S. Knecht, and T. Fleig. //Theoretical study on ThF<sup>+</sup>, a prospective system in search of time-reversal violation.// [[http://iopscience.iop.org/1367-2630/17/4/043005/article?fromSearchPage=true|New J. Phys., 17:043005, 2015]]
+  * Polarizable embedding using [[https://gitlab.com/pe-software/pelib-public|pelib]].
+     * Reference: E. D. Hedegård, R. Bast, J. Kongsted, J. M. H. Olsen, and H. J. Aa. Jensen. //Relativistic Polarizable Embedding.// [[http://doi.org/10.1021/acs.jctc.7b00162|J. Chem. Theory Comput. 13, 2870-2880 (2017)]]
+     * Tutorials:
+        * [[http://diracprogram.org/doc/release-17/tutorials/polarizable_embedding/pe_scf.html|A Hartree-Fock calculation with the polarizable embedding (PE) model]]
+        * [[http://diracprogram.org/doc/release-17/tutorials/polarizable_embedding/pe_response.html|Properties in solution: PE-TDDFT calculations of excitation energies and solvent shifts]]
+  * New [[http://diracprogram.org/doc/release-17/manual/wave_function/krmcscf.html#mvofac|”.MVOFAC”]] option in *KRMC input section for Modified Virtual Orbitals in MCSCF. Contributor: H. J. Aa. Jensen.
+  * New and numerically stable procedure for elimination/freezing of orbitals at SCF level. Contributor: T. Saue.
+  * Support for use of DIRAC in [[https://www.tu-braunschweig.de/pci/research/theorie/software/pyadf|PyADF]]  and [[https://github.com/SCM-NV/qmflows|QMFlows]] workflow engines. Contributors: Lucas Visscher, Andre Gomes and Christoph Jacob
+  * New easier options for point charges in the .mol file: “LARGE POINTCHARGE” or “LARGE NOBASIS” (the two choices are equivalent), see [[http://diracprogram.org/doc/release-17/molecule_and_basis/molecule_using_mol.html?highlight=pointcharge#point-charges|here]]
+  * Provided memory counter for RelCC calculations, suitable for memory consuming large scale Coupled Cluster calculations, see [[http://diracprogram.org/doc/release-17/manual/wave_function/relccsd.html#countmem|here]] for details. Contributor: Miroslav Iliaš
+  * 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).
+  * Restart for RELCCSD. Contributor: Andre Gomes. See the keyword [[http://diracprogram.org/doc/release-17/manual/wave_function/relccsd.html#restart|.RESTART]] and the section [[http://diracprogram.org/doc/release-17/manual/wave_function/relccsd.html#ccrestart|*CCRESTART]]
+==== Performance Improvements ====
+  * Restored integral screening (Hans Jørgen)
+  * POLPRP module + Davidson diagonalizer now parallel (Markus)
+==== 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 error for parallel complex CI or MCSCF with GASCIP
+  * Fixed compilation of XCFun on Mac OS X High Sierra.
+==== Change of defaults ====
+  * Change of final (open shell) orbital energies + SCF cycle modification (HJ+Trond)
+  * .SKIPEP is now default for KR-MCSCF, new keyword [[http://diracprogram.org/doc/release-17/manual/wave_function/krmcscf.html#withep|.WITHEP]] to include e-p rotations
+==== Basis set news ====
+  * 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.
+  * 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.
+  * 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
 ==== New features in DIRAC16 ====