On the use of the Laplace transform in local correlation methods.
The applicability of the Laplace transform ansatz of Almlöf in the context of local correlation methods with a priori restricted sets of wavefunction parameters is explored. A new local MP2 method based on the Laplace transform ansatz is described, its relation to the local MP2 method based on the Pulay ansatz is elucidated, and its accuracy and efficiency are compared to the latter.
Institute of Physical and Theoretical Chemistry, University of Regensburg, D-93040 Regensburg, Germany.
Danylo
D
Kats
Denis
D
Usvyat
Martin
M
Schütz
D000097:Acetonitriles / Q000737:chemistry; D000465:Algorithms; D004396:Coloring Agents / Q000737:chemistry*; D004583:Electrons; D004735:Energy Transfer; D008958:Models, Molecular; D010640:Phenothiazines / Q000737:chemistry*; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
D000097:Acetonitriles; D004396:Coloring Agents; D010640:Phenothiazines; D012997:Solvents; C032159:acetonitrile