ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The matrix elements needed in a CI-SD, CEPA, MP2, or MP3 calculation with linear r12-dependent terms for closed-shell states are derived, both exactly and in a consistent approximate way. The standard approximation B guarantees that in the atomic case the error due to truncation of the basis at some angular momentum quantum number L goes as ∼L−7, at variance with L−3 in conventional calculations (without r12 terms). Another standard approximation A has errors ∼L−5, but is simpler and—for moderate basis sets—somewhat better balanced. The explicit expressions for Møller–Plesset perturbation theory of second and third order with linear r12 terms (MP2-R12 and MP3-R12, respectively) are explicitly given in the two standard approximations.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459921
