features
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Table of Contents
New features in DIRAC13
- Magnetizabilities at the Hartree-Fock level with London atomic orbitals (LAOs)
- Improved output for TDDFT excitation energies
- 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 2s, 2p, 3s, 3p, 3d added to Dyall 2z, Dyall 3z sets and for 2p, 3s, 3p for Dyall 4z basis sets
- 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.1386939348.txt.gz · Last modified: 2014/06/30 10:52 (external edit)