KPACK: Relativistic Two-component Ab Initio Electronic Structure Program Package 


Vol. 34,  No. 1, pp. 179-187, Jan.  2013
10.5012/bkcs.2013.34.1.179


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  Abstract

We describe newly developed software named KPACK for relativistic electronic structure computation of molecules containing heavy elements that enables the two-component ab initio calculations in Kramers restricted and unrestricted formalisms in the framework of the relativistic effective core potential (RECP). The spin-orbit coupling as relativistic effect enters into the calculation at the Hartree-Fock (HF) stage and hence, is treated in a variational manner to generate two-component molecular spinors as one-electron wavefunctions for use in the correlated methods. As correlated methods, KPACK currently provides the two-component second-order Møller-Plesset perturbation theory (MP2), configuration interaction (CI) and complete-activespace self-consistent field (CASSCF) methods. Test calculations were performed for the ground states of group-14 elements, for which the spin-orbit coupling greatly influences the determination of term symbols. A categorization of three procedures is suggested for the two-component methods on the basis of spin-orbit coupling manifested in the HF level.

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  Cite this article

[IEEE Style]

I. Kim and Y. S. Lee, "KPACK: Relativistic Two-component Ab Initio Electronic Structure Program Package," Bulletin of the Korean Chemical Society, vol. 34, no. 1, pp. 179-187, 2013. DOI: 10.5012/bkcs.2013.34.1.179.

[ACM Style]

Inkoo Kim and Yoon Sup Lee. 2013. KPACK: Relativistic Two-component Ab Initio Electronic Structure Program Package. Bulletin of the Korean Chemical Society, 34, 1, (2013), 179-187. DOI: 10.5012/bkcs.2013.34.1.179.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949