Features

From Diracwiki

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 lists for help and announcements about the DIRAC program package
  • http://groups.google.com/group/dirac-users

• 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