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Configuration interaction calculations on the nitrogen molecule
Author(s) -
Langhoff Stephen R.,
Davidson Ernest R.
Publication year - 1974
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.560080106
Subject(s) - gaussian , configuration interaction , interaction energy , perturbation theory (quantum mechanics) , correlation , electronic correlation , perturbation (astronomy) , molecule , full configuration interaction , basis set , basis (linear algebra) , statistical physics , energy (signal processing) , chemistry , physics , atomic physics , molecular physics , computational chemistry , quantum mechanics , mathematics , geometry
A contracted Gaussian basis set capable of describing about 63% of the correlation energy of N 2 has been used in a detailed configuration‐interaction calculation. Second‐order perturbation theory overestimated the correlation energy by 23–50% depending on how H 0 was chosen. Pair‐pair interaction affects the correlation energy by about 20% while quadruple excitations have an 8% effect.
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