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

ReSpect 5.1.0 (2019), relativistic spectroscopy DFT program of authors
M. Repisky, S. Komorovsky, V. G. Malkin, O. L. Malkina, M. Kaupp, K. Ruud, with contributions from R. Bast, R. Di Remigio, U. Ekstrom, M. Kadek, S. Knecht, L. Konecny, E. Malkin, I. Malkin Ondik (