features
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Table of Contents
New features in DIRAC17
- Kramers-restricted Polarization Propagator in the ADC framework for electronic excitations, activated with ”.POLPRP”.
- References:
- M. Pernpointner. The relativistic polarization propagator for the calculation of electronic excitations in heavy systems. 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:
- New expectation values in the KRCI module:
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- Reference: T. Fleig and M. K. Nayak. Electron electric dipole moment and hyperfine interaction constants for ThO. J. Mol. Spectrosc., 300:16, 2014
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- Reference: see T. Fleig and M. K. Nayak. Electron electric-dipole-moment interaction constant for HfF+ from relativistic correlated all-electron theory. Phys. Rev. A, 88:032514, 2013
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- 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+, a prospective system in search of time-reversal violation. New J. Phys., 17:043005, 2015
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- Polarizable embedding using pelib.
- Reference: E. D. Hedegård, R. Bast, J. Kongsted, J. M. H. Olsen, and H. J. Aa. Jensen. Relativistic Polarizable Embedding. J. Chem. Theory Comput. 13, 2870-2880 (2017)
- Tutorials:
- New ”.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.
- New easier options for point charges in the .mol file: “LARGE POINTCHARGE” or “LARGE NOBASIS” (the two choices are equivalent), see here
- Provided memory counter for RelCC calculations, suitable for memory consuming large scale Coupled Cluster calculations, see 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 .RESTART and the section *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 .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
- RELCCSD expectation values. For more information, see J. Chem. Phys. 145 (2016) 184107 as well as test/cc_gradient for an example.
- Improved start potential for SCF: sum of atomic LDA potentials, generated by GRASP.
Change of 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). And .AOFOCK documented.
Corrections
- 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 moments 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
- For other bug fixes compared to DIRAC15 we refer to CHANGELOG.rst in the main directory of the Dirac distribution.
New features in DIRAC15
- FanoADC-Stieltjes: Calculation of decay widths of electronic decay processes. For more information see JCP 142, 144106 (2015).
- DIRRCI expectation values, see test/dirrci_property for an example.
- Geometry optimization with xyz input, see test/geo_opt_xyz for an example
- KR-MCSCF: Performance improvements for determinant generation in GASCIP
Basis set news
- Relativistic prolapse-free Gaussian basis sets of quadruple-zeta quality: RPF-4Z, aug-RPF-4Z
- s- and p-block elements: T. Q. Teodoro, A. B. F. da Silva, and R. L. A. Haiduke, J. Chem. Theory Comput. 10 (2014) 3800
- d-block elements: T. Q. Teodoro, A. B. F. da Silva, and R. L. A. Haiduke, J. Chem. Theory Comput. 10 (2014) 4761
- ANO-RCC basis:
- Fixed Carbon basis set (wrong contraction coefficients, see [MOLCAS ANO-RCC](http://www.molcas.org/ANO/).
- Modified the 3 Th h-functions by replacing them with the 3 Ac h-functions to Th.
- Fixed reading of ANO-RCC and ANO-DK3 basis sets from the included basis set library.
New defaults
- For open-shell SCF calculations, .OPENFAC = 0.5 by default, as this seems to improve convergence. Final orbital energies are recalculated with .OPENFAC 1.0, for IP interpretation.
Improved compilation and testing
- Configuration framework uses [Autocmake](http://autocmake.org).
New features in DIRAC14
- Intrinsic Atomic Orbitals (IAOs), as formulated by Gerald Knizia, have been implemented to eliminate the polarization contribution in projection analysis.
- The Polarizable Continuum Model (PCM) is available for the inclusion of solvent effects. For more details, see this paper
- As a byproduct of the PCM implementation, molecular electrostatic potential (MEP) maps are available for 4-component electronic-structure calculations, see this paper
- +Q corrections (size-consistency corrections) for KR-CI calculations
- Extended Hückel method using atomic fragments for SCF start guess (alternative to atomic start)
New features in DIRAC13
- Improved output for TDDFT excitation energies (from patch 13.1)
- XML output functionality
- Enhancements to frozen density embedding
- Polarization propagator for 4-C excitations (ADC2 extended)
- Enhancements to X2C: local spin-free and spin-orbit X2C
- Dyall basis sets redefined to reduce linear dependence and conform to basis archive files, including fixes
- Basis sets for 1s, 2s, 2p, 3s, 3p, 3d added to Dyall 2z, Dyall 3z and Dyall 4z sets
- Polarized basis sets for SCF/DFT calculations: Dyall 2zp, 3zp, and 4zp, covering valence and outer core polarization
- Dyall aenz (all-electron) basis sets added, with correlating functions for all shells
Improved compilation and testing
- Support for Windows 7/8 with GNU MinGW32/64 suite and native math libraries
- New test script
- Simplified testing using MPI
- Updated math library detection
- Better support for MKL libraries
- Support for Cray
- Support for MPI runs which do not use mpirun
New defaults
- The pam script sets (unless these variables are set by the user):
MKL_NUM_THREADS=1 MKL_DYNAMIC="FALSE" OMP_NUM_THREADS=1 OMP_DYNAMIC="FALSE"
New features in DIRAC12 (released 12/12/12)
- London Atomic Orbitals (LAOs) at the DFT level
- Simple magnetic balance for NMR shieldings
- LAO current densities
- Overlap diagnostic for TD-DFT calculations of excitation energies
- Pipek-Mezey localization by trust-region optimization
- Atomic start guess for SCF calculations
- Complex/Damped DFT response module
- New Lanczos algorithm for relativistic Algebraic Diagrammatic Construction (ADC)
New defaults
- New input style for RELCC and RELADC
- Changed level shift
- Changed bare nucleus corrections (new parameters)
- New MPI 64/32-interface
- Improved start guess and improved SCF convergence
New features in DIRAC11 (released 11/11/11)
- Analytic molecular gradient at the DFT level
- New and fast XC integration
- Functional derivatives using automatic differentiation (XCFun)
- New visualization options
- RKBIMP: MO-coefficients generated using restricted kinetic balance (RKB) can be extended by their unrestricted kinetic balance (UKB) complement, thus providing magnetic balance for response calculations involving external magnetic fields
- New and improved 2c Hamiltonian schemes
New build system and infrastructure
- New compilation scheme: configure replaced by CMake mechanism
- New pam script (python)
- Alternative launcher: wrapper.py (python)
- New testing framework based on python (runscript)
- Many static allocation calls replaced by dynamic allocation; in practice this means that you may need less WORK array memory and/or more space for dynamic allocation compared to DIRAC10.
New mailing list
Important input changes
- XC GRID has own input section
- .DHF is now .SCF
Changed defaults
- .LVCORR is now default; you can force explicit evaluation of (SS|SS) integrals with .DOSSSS
Methods
- Hartree-Fock
- Density Functional Theory
- Kramers-restricted Multi-Configuration Self-Consistent-Field
- Coupled Cluster
- Configuration Interaction
- Moeller-Plesset Perturbation Theory
Hamiltonians
- 4c Dirac-Coulomb (includes scalar relativistic effects and spin-own-orbit coupling)
- 4c Dirac-Coulomb-Gaunt (only HF; includes also spin-other-orbit coupling)
- 4c spin-free Dirac-Coulomb (scalar relativistic effects only)
- 4c Levy-Leblond (nonrelativistic)
- 2c X2C, the one-step exact two-component Hamiltonian
- 2c BSS, the two-step exact two-component Hamiltonian (= DKH(infinity,0))
- 2c molecular-mean-field (= X2Cmmf), X2C transformation with the converged 4c-Fock operator as defining Hamiltonian
Molecular properties
- Up to quadratic response properties at the HF and DFT level
- First-order properties with MP2
- Core excitation energies in the static exchange (STEX) approximation
- Ionization energies at the ADC(3) level of theory
- Selected first-order properties with CI
Efficiency
- Full symmetry handling for linear molecules (otherwise up to D2h)
- Parallelization using MPI library calls (MPI should be pre-installed)
New features in DIRAC10 (released 10/10/10)
Methods
- Kramers-restricted MCSCF
- RELADC for correlated calculations of single/double ionization spectra
- large-scale parallel CI (LUCITA/KRCI)
- intermediate Hamiltonian formalism for Fock-space CCSD
- interface to MRCC
- frozen density embedding
Hamiltonians
- 2c X2C+AMFI for 2-electron spin-orbit corrections (spin-same orbit[SSO]/spin other-orbit[SOO])
Molecular properties
- HF/KS excitation energies
- KS response with noncollinear spin polarization and full derivative of functionals
- linear response functions at imaginary frequencies
- more efficient KS DFT code
- London orbitals for HF NMR shieldings
Analysis tools
- visualization of unperturbed and perturbed densities
- projection analysis of expectation values
- expectation values/transition moments KRCI/GOSCI
Features in DIRAC08
Methods
- Hartree-Fock
- Density Functional Theory
- Coupled Cluster
- Configuration Interaction
- Second order Moller-Plesset Perturbation Theory
Hamiltonians
- 4c Dirac-Coulomb (includes scalar relativistic effects and spin-own-orbit coupling)
- 4c Dirac-Coulomb-Gaunt (includes also spin-other-orbit coupling) (only HF)
- 4c spin-free Dirac-Coulomb (scalar relativistic effects only)
- 4c Levy-Leblond (nonrelativistic)
- 2c X2C, the one-step exact two-component Hamiltonian
- 2c BSS, the two-step exact two-component Hamiltonian (= DKH(infinity,0))
Molecular properties
- Up to quadratic response properties at the Hartree-Fock and DFT level
- First order properties with MP2
- Core excitation energies in the static exchange (STEX) approximation.
- Single/Double Ionization energies and spectra at the ADC(3)/ADC(2x) level of theory.
Efficiency
- Full symmetry handling for linear molecules (otherwise up to D2h)
- Parallelization using MPI library calls (MPI should be preinstalled)
Some of the new features of DIRAC08
- A one-step exact two-component Hamiltonian (X2C)
- Relativistic Green's function (propagator) module RELADC for the calculation of ionization energies
- Possibility to include the Gaunt interaction in HF calculations
- Implementation of several new density functionals
- Linear and quadratic response DFT
- Addition of the latest Dyall basis sets and more non-relativistic basis sets to the basis library
- Analysis by means of fragment orbitals
- New parallelization of the MOLTRA module with reduced I/O
- Parallelization of the LUCITA CI module
features.1513078727.txt.gz · Last modified: 2017/12/12 12:38 by tsaue