Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems: Projection operator formalism | Zendy

Takashi Nagata | Zendy; Osamu Takahashi | Zendy; Ko Saito | Zendy; Suehiro Iwata | Zendy

Open Access

Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems: Projection operator formalism

Author(s) -

Takashi Nagata,

Osamu Takahashi,

Ko Saito,

Suehiro Iwata

Publication year - 2001

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1388039

Subject(s) - superposition principle , counterpoise , interaction energy , formalism (music) , water dimer , component (thermodynamics) , operator (biology) , dimer , projection (relational algebra) , wave function , statistical physics , physics , computational chemistry , basis set , mathematics , mathematical analysis , quantum mechanics , algorithm , chemistry , molecule , art , musical , hydrogen bond , biochemistry , repressor , nuclear magnetic resonance , transcription factor , visual arts , gene

The self-consistent field method for molecular interaction (SCF MI) by Gianinetti, Raimondi, and Tornaghi is extended to multi-component systems. A set of equations are written with projection operators, and the accurate approximate equations are derived. The method is applied to water clusters and to a fluoride anion complex with a water dimer. The calculated interaction energies are compared with those estimated with the counterpoise method, and they converge to smaller values for extensive basis sets. The underestimation of the binding energy results from the omission of the most part of charge transfer contribution in the wave function.

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