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Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

✍ Scribed by Kirschner, Karl N.; Sorensen, Jennifer B.; Bowen, J. Phillip


Book ID
120452831
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
225 KB
Volume
84
Category
Article
ISSN
0021-9584

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Recently, two different but conceptually similar basis set Ε½ . superposition error BSSE free second-order perturbation theoretical schemes were developed by us that are being based on the chemical Hamiltonian Ε½ . approach CHA . Using these CHA-MP2 and CHA-PT2 methods, a comparison is made between th