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Electrostatic molecular potentials: Mulliken approximation
Author(s) -
Carbó Ramón,
Martin Miguel
Publication year - 1975
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090202
Subject(s) - mulliken population analysis , linear combination of atomic orbitals , ab initio , computational chemistry , ab initio quantum chemistry methods , electrostatics , chemistry , atomic physics , statistical physics , physics , molecular physics , quantum mechanics , molecule , density functional theory , basis set
The electrostatic potential is calculated, in the LCAO framework, through Mulliken's approximation. An extremely simplified form of the potential expression is obtained, with a degree of accuracy comparable to a full ab initio treatment. Other related possible simplifications are also discussed.