NonIterative Corrections to Equation-of-Motion Coupled-Cluster Excited State Energies Based on the Reduced Method of Moments of coupled cluster equation

Journal Article · Tue May 27 00:00:00 EDT 2008 · International Journal of Quantum Chemistry, 108(12):2178-2190

DOI:https://doi.org/10.1002/qua.21741· OSTI ID:939015

Kowalski, Karol; Valiev, Marat

A new formalism closely related to the Method of Moment of Coupled-Cluster equations (MMCC) is obtained by embedding approximate coupled cluster (CC) or equation-of-motion CC (EOMCC) formalism into the formalism which uses cluster or excitation operators defined by excitation operators of higher rank with respect to a given approximation. Non-iterative corrections due to triples to the CC / EOMCC with singles and doubles (CCSD / EOMCCSD) reveal structural similarities to the CCSD(T) corrections for the ground state. Linked to our QM/MM module in NWChem this new algorithm is used to study the excited-state potential surfaces of C1₂O molecule in gas-phase and CC1₄ solution.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 939015
• Report Number(s): PNNL-SA-53239; IJQCB2; 26690; KP1504020; TRN: US200820%%366
• Journal Information: International Journal of Quantum Chemistry, 108(12):2178-2190, Vol. 108, Issue 12; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
97
ALGORITHMS
EXCITED STATES
GROUND STATES
EQUATIONS OF MOTION
CALCULATION METHODS
CORRECTIONS
OZONE
CHLORINE OXIDES
SURFACE POTENTIAL
Environmental Molecular Sciences Laboratory