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Analytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections
2003
Journal of Chemical Physics
Analytic expressions are derived for the evaluation of derivatives of the total molecular energy with respect to external parameters ͑nuclear coordinates, external electric fields, etc.͒ within the relativistic regular approximation. The presented formalism employs the spectral resolution of the identity avoiding, however, the explicit use of an auxiliary basis set in the calculation of the matrix elements of the regular relativistic Hamiltonian. The final formulas for the total energy and
doi:10.1063/1.1561046
fatcat:vf26duxxzvemzpsdqsuut5y7zq