Calculation of the interaction energy in a localized representation for a trimer (Ne3) system

✍ Scribed by C. Kozmutza; E. Kapuy; E.M. Evleth

• Publisher: John Wiley and Sons
• Year: 1993
• Tongue: English
• Weight: 559 KB
• Volume: 14
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540141003

✦ Synopsis

We studied the transferability of the localized orbitals (LOs) of interacting Ne atoms using several basis sets.

Both at SCF and at MP2 and MP3 levels, the contributions of the LOs have been calculated and discussed for the Nez and Ne, systems. It was shown that for the LOs the transferability is satisfied to a good extent and due to the transferability the interaction energy at the correlated level can be calculated by using only the LOs of the supermolecule. The basis set superposition error (BSSE) is simply extracted from the intramolecular parts of the correlation energy. The two-and three-body interaction energies have been investigated for the studied systems.