NonIterative Corrections to Equation-of-Motion Coupled-Cluster Excited State Energies Based on the Reduced Method of Moments of coupled cluster equation
Journal Article
·
· International Journal of Quantum Chemistry, 108(12):2178-2190
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
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