Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions
| ISSN: |
1089-7690
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| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
The theory of spin-restricted Brueckner orbitals for high-spin open-shell coupled-cluster wavefunctions is presented. The orbitals are based on single-excitation amplitudes constructed using the symmetric spin–orbital basis coupled-cluster method of Jayatilaka and Lee. It is shown how this approach may be easily implemented within existing open-shell coupled-cluster programs. The method's performance is compared to conventional spin-unrestricted Brueckner orbitals for C˜ 2A2 NO2 and X˜ 2A2′ NO3, for which instabilities in the Hartree–Fock reference determinant cause serious difficulties for highly correlated wavefunctions. © 1997 American Institute of Physics.
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| Type of Medium: |
Electronic Resource
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| URL: |