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Two‐parameter exponential‐type basis functions for atomic calculations
Author(s) -
Höjer Germund
Publication year - 1979
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.560150405
Subject(s) - basis (linear algebra) , basis set , exponential type , atomic orbital , limiting , type (biology) , atom (system on chip) , sto ng basis sets , exponential function , set (abstract data type) , basis function , computational chemistry , atomic physics , chemistry , physics , mathematics , linear combination of atomic orbitals , quantum mechanics , mathematical analysis , density functional theory , geometry , computer science , electron , mechanical engineering , ecology , programming language , engineering , biology , embedded system
It is found that ordinary STO s fall off too fast in the atomic region in many cases. A new type of basis set, which is more adaptable to the rather different requirements of the various atomic orbitals in an atom, is developed. The suggested functional form χ( r ) = Nr n ‐1 exp{−α[(β r + 1) 1/2 − 1]} contains the STO s as a limiting case. Calculations on a series of atoms from H to Zn show that the new basis gives better results than STO s for equal basis set size. The necessary integrals do not present any problem to evaluate.