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Spin-free Exact Two-component Theory in Firefly


Hi Firefly Developers:

Is there any plan or possibility to implement Spin-free exact two-component theory in its one-electron variant (SFX2C-1e) method, it offers accurate and efficient (essentially as efficient as the non-relativistic case) treatments of scalar-relativistic effects by a simple modification of the one-electron Hamiltonian matrix elements, and thus is highly recommended for scalar-relativistic calculations & also can count spin-orbit effects efficiently by perturbation.

See Lan Cheng & Jürgen Gauss's recent published paper in JCP:

Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory:

Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level:

Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach:

Analytic second derivatives for the spin-free exact two-component theory:

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian:

Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian:

[ This message was edited on Mon Nov 17 '14 at 11:06am by the author ]

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