We present the first application of the similarity transformed equation-of-motion coupled-cluster method (STEOM-CC) to calculate excited states. STEOM-CC theory arises from a similarity transform of the second quantized Hamiltonian which strongly reduces the coupling between singly excited determinants and more highly excited configurations. Consequently, excitation energies can be obtained to a good approximation by diagonalizing the transformed Hamiltonian in the space of single excitations only. The STEOM method is applied to obtain the valence excitation spectrum of the pyridine molecule. The accuracy of STEOM is shown to be comparable to current state of the art methods like equation-of-motion coupled-cluster theory and CASPT2, whereas the computational requirements of STEOM are very modest compared to the above methods.
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15 April 1997
Research Article|
April 15 1997
A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory
Marcel Nooijen;
Marcel Nooijen
Quantum Theory Project, University of Florida, Gainesville, Florida 32611-8435
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Rodney J. Bartlett
Rodney J. Bartlett
Quantum Theory Project, University of Florida, Gainesville, Florida 32611-8435
Search for other works by this author on:
Marcel Nooijen
Rodney J. Bartlett
Quantum Theory Project, University of Florida, Gainesville, Florida 32611-8435
J. Chem. Phys. 106, 6441–6448 (1997)
Article history
Received:
November 06 1996
Accepted:
January 08 1997
Citation
Marcel Nooijen, Rodney J. Bartlett; A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory. J. Chem. Phys. 15 April 1997; 106 (15): 6441–6448. https://doi.org/10.1063/1.474000
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