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Spin-free Exact Two-component Theory in Firefly

ganymede
ganymede1314520@gmail.com


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:
http://dx.doi.org/10.1063/1.4897254http://dx.doi.org/10.1063/1.4897254

Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level:
http://dx.doi.org/10.1063/1.4832739http://dx.doi.org/10.1063/1.4832739

Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach:
http://dx.doi.org/10.1063/1.4816130http://dx.doi.org/10.1063/1.4816130

Analytic second derivatives for the spin-free exact two-component theory:
http://dx.doi.org/10.1063/1.3667202http://dx.doi.org/10.1063/1.3667202

Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian:
http://dx.doi.org/10.1063/1.3624397http://dx.doi.org/10.1063/1.3624397

Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian:
http://dx.doi.org/10.1063/1.3601056http://dx.doi.org/10.1063/1.3601056

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


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