Features

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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.
  • 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 (see http://tc03.fkt.bme.hu/)
    • 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:
    • 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 Møller-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
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