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Ab initio LCAO ‐ MO ‐ SCF Calculation of chlorpromazine and promazine
Author(s) -
Popkie Herbert E.,
Kaufman Joyce J.
Publication year - 1976
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.560100403
Subject(s) - promazine , chemistry , ab initio , linear combination of atomic orbitals , computational chemistry , chlorpromazine , density functional theory , basis set , organic chemistry , medicine , endocrinology
Ab initio LCAO ‐ MO ‐ SCF Gaussian basis function calculations have been performed for chlorpromazine and promazine. By prescreening for the size of the integrals before calculation, it was only necessary to calculate 12 million out of the possible 38.5 million integrals for chlorpromazine. By a novel procedure of processing the integral tapes for the SCF it was possible to cut down significantly on the amount of time for the SCF . The SCF calculations converged smoothly for both promazine and chlorpromazine. There is a sizeable energy gap between the energy of the highest occupied molecular orbitals in these molecules (which is of the order of −0.3 a.u.) and the lowest unoccupied molecular orbital (which is of the order of + 0.15 a.u.). The gross atomic populations of chlorpromazine and promazine resemble each other and differ only somewhat on the carbon atom to which the substituent is attached and the carbons and their hydrogens adjacent to it.