Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree-Fock (ROHF) reference functions

Chemical Physics Letters

Volumn 182, Issue 3-4, 1991, Pages 207-215

  Gauss, Jürgen ^a   Lauderdale, Walter J ^a   Stanton, John F ^a   Watts, John D ^a   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000830037     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(91)80203-A     Document Type: Article

References (57)

1. Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem
2. Molecular Applications of Coupled Cluster and Many-Body Perturbation Methods
3. C2V Insertion pathway for BeH2: A test problem for the coupled-cluster single and double excitation model
4. Multiplicity of many-body wavefunctions using unrestricted Hartree-Fock reference functions
5. Comparison of MBPT and coupled-cluster methods with full CI. Importance of triplet excitation and infinite summations
6. Erratum
7. Further high resolution studies of the system of formaldehyde
8. Infrared spectroscopy of short-lived molecules
9. Towards a full CCSDT model for electron correlation
10. Quadratic configuration interaction. A general technique for determining electron correlation energies