Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 16, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3119714
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Funding
- NSF EPSCoR [440900362427-02]
- Direct For Education and Human Resources
- Division Of Human Resource Development [833178] Funding Source: National Science Foundation
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The two-component Hamiltonian of the infinite-order two-component (IOTC) theory is obtained by a unitary block-diagonalizing transformation of the Dirac-Hamiltonian. Once the IOTC spin orbitals are calculated, they can be back transformed into four-component solutions. The transformed four component solutions are then used to evaluate different moments of the electron density distribution. This formally exact method may, however, suffer from certain approximations involved in its numerical implementation. As shown by the present study, with sufficiently large basis set of Gaussian functions, the Dirac values of these moments are fully recovered in spite of using the approximate identity resolution into eigenvectors of the p(2) operator. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3119714]
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