Excitation Energies Through the Locally Renormalized Equation-of-Motion Formalism: Singles and Doubles Model

Journal Article · Thu Sep 28 04:00:00 EDT 2006 · Journal of Chemical Physics, 125(12):124101 (11 p.)

DOI:https://doi.org/10.1063/1.2355491· OSTI ID:895449

Kowalski, Karol

The stationary conditions obtained from approximate coupled-cluster functional derived from the Numerator-Denominator connected Expansion (NDC) [K. Kowalski, P. Piecuch, J Chem. Phys. 122 (2005) 074107] are employed to calculate the linear response of cluster amplitudes. A simple scheme that involves singly and doubly excited amplitudes, termed locally renormalized equation-of-motion approach with singles and doubles (LR-EOMCCSD), is compared with other excited-state methods that include up to two-body operators in the wavefunction expansion. In particular, the impact of the local denominators on the excitation energies is discussed in detail. Several benchmark calculations on the CH+, C?, N?, O?, CIOCI molecules are presented to illustrate the performance of the LR-EOMCCSD approach.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 895449
• Report Number(s): PNNL-SA-50181; KP1303000
• Journal Information: Journal of Chemical Physics, 125(12):124101 (11 p.), Journal Name: Journal of Chemical Physics, 125(12):124101 (11 p.)
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
AMPLITUDES
EQUATIONS OF MOTION
EXCITATION
MOLECULES