technical questions about Douglas-Kroll calculation

Posted by Wenli Zou on July 08, 2011 at 00:41:02:

Hi,

If a finite nuclear charge distribution (FINIte or MGAUSsian) is combined with Douglas-Kroll, the ANO-RCC basis set may have to be recontracted (for example, see Balabanov and Peterson, J. Chem. Phys. 123, 064107, 2005, page 3). Is there a recontracted ANO-RCC basis set?

Is it possible to analytical gradient and analytical Hessian calculations at the Douglas-Kroll relativistic HF or CASSCF level? If it's true, which method is used to calculate the derivative of the DKH one-electron integrals, the analytical one (Chem. Phys. 210, 413, 1996; Int. J. Quant. Chem. 107, 3236, 2007) or the numerical one (J. Chem. Phys. 114, 48, 2001)?

Thanks!

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: Hi, : If a finite nuclear charge distribution (FINIte or MGAUSsian) is combined with Douglas-Kroll, the ANO-RCC basis set may have to be recontracted (for example, see Balabanov and Peterson, J. Chem. Phys. 123, 064107, 2005, page 3). Is there a recontracted ANO-RCC basis set? : Is it possible to analytical gradient and analytical Hessian calculations at the Douglas-Kroll relativistic HF or CASSCF level? If it's true, which method is used to calculate the derivative of the DKH one-electron integrals, the analytical one (Chem. Phys. 210, 413, 1996; Int. J. Quant. Chem. 107, 3236, 2007) or the numerical one (J. Chem. Phys. 114, 48, 2001)? : Thanks!

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