Self-Consistent Field Optimization

Documentation on the relativistic self-consistent field (SCF) optimization of ground-state spinors/density.

Feature List


  • non-relativistic one-component (1c) Hartree-Fock (HF) and Kohn-Sham (KS)
  • HF/KS with the second-order Douglas-Kroll-Hess one-electron scalar relativistic corrections
  • relativistic 2c HF/KS with the X2C transformed one-electron Dirac Hamiltonian (1eX2C)
  • relativistic 4c matrix/modified Dirac-Hartree-Fock (mDHF) and Dirac-Kohn-Sham (mDKS)
  • scalable speed of light
  • scalable spin-orbit interaction

DFT non-collinear functionals

  • local (SVWN5)
  • GGA (PBE,BLYP,KT2,BP86,PP86)
  • hybrid (PBE0,B3LYP)

Wave function models

  • Kramers restricted determinant for closed-shell singlets
  • Kramers unrestricted determinant for high-spin open-shells

Nuclear charge distribution models

  • point
  • finite Gaussian-type

Integral evaluation techniques

  • analytic with an in-built restricted kinetic balanced (RKB) condition for the small-component
  • resolution-of-the-identity for the Coulomb two-electron term (RI-J)
  • one-center approximation for the SSSS-type electron repulsion integrals

Additional features

  • DIIS convergence acceleration
  • solvation PCM & COSMO models
  • molecular orbital analysis for HF/KS Hamiltonians
  • diagonalization-free SCF for closed-shell singlets
  • averaged-of-configuration approach for atomic calculations
  • parallel execution on shared-memory parallel architectures (SMPs)

Program Reference

M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekstrom, E. Malkin,
M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin
ReSpect: Relativistic spectroscopy DFT program package
J. Chem. Phys. 152, 184101 (2020)

Additional contributions from
R. Bast (AutoCMake), R. Di Remigio (PCMSolver), I. Malkin-Ondik (DKH2), and S. Knecht (MPI parallelization)

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Hylleraas Centre
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway