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Spin-free Exact Two-component Theory In Its One-electron Variant Sf X 2 C-1e

Spin-free exact two-component theory in its one-electron variant (SFX2C-1e) 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 recommended for scalar-relativistic calculations. A SFX2C-1e calculation can be performed with

RELATIVISTIC=X2C1E

Both energy and first derivatives (currently restricted to dipole moment, electric-field gradients, and geometrical gradients) calculations can be carried out. It is compatible with all the quantum-chemical methods to treat electron correlation implemented in CFOUR and also AO-based algorithm to enhance efficiency. One may use SFX2C-1e recontracted basis sets or uncontracted basis sets.

Examples:

SFX2C-1e single point energy calculation

SFX2C-1e geometry optimization?

SFX2C-1e electric properties?

X2C basis functions:

a) The correlation-consistent basis sets have been recontracted for the SFX2C-1e method (under construction; more basis sets and documentation to come).

Recontracted correlation-consistent basis functions

b) ANO basis sets obtained by recontracting the ANO-RCC primitive sets using the SFX2C-1e-CCSD density together with Gaussian nuclear model (under construction; more basis sets and documentation to come).

Recontracted atomic-natural-orbital basis functions

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Page last modified on February 12, 2015, at 05:57 PM
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CFOUR is partially supported by the U.S. National Science Foundation.