Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3653229
Keywords
configuration interactions; ionisation; ionisation potential; lithium compounds; molecular moments; water; wave functions
Funding
- Alexander von Humboldt
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The second-order algebraic construction (ADC(2)) approach to the two-particle (pp) propagator, devised to compute double ionization energies and associated spectroscopic amplitudes, is reformulated and extended using the concept of intermediate state representations (ISR). The ISR formulation allows one to go beyond the general limitations inherent to the propagator approach, as here (N-2)-electron wave functions and properties become directly accessible. The (N-2)-electron ISR(2) equations for a general one-particle operator have been derived and implemented in a recent version of the double ionization ADC(2) program. As a first test of the method, the dipole moments of a series of 2h states of LiH, HF, and H2O were computed and compared to the results of a full configuration interaction (FCI) treatment. The dipole moments obtained at the ADC(2)/ISR(2) computational level are in good agreement with the FCI results. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3653229]
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