| Autor: |
Laidig, William D., Saxe, Paul, Bartlett, Rodney J. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 1/15/1987, Vol. 86 Issue 2, p887, 21p |
| Abstrakt: |
The ground state potential energy surfaces (PES’s) for diatomic nitrogen and fluorine are examined using a version of our recently published linearized multireference coupled cluster method (MR-LCCM). Comparison calculations employing a variety of standard ab initio techniques such as single reference configuration interaction singles and doubles (CISD), many-body perturbation theory (MBPT), coupled cluster single and doubles (CCSD), and multireference (MR)-CISD were also performed. In addition, the PES’s were also investigated using the newly developed CCSDT-1 method, which includes the dominant effect of T3. These single reference procedures fail in various ways (with the possible exception of the CCSDT-1 method), while the MR-LCCM method is shown to compare favorably to the more traditional MR-CI techniques. Like the MR-CIs, the MR-LCCM energy curves dissociate correctly and the two are nearly parallel. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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