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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
  • 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

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 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)

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.txt · Last modified: 2016/12/12 19:55 by hjaaj