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Density functional calculations of difluorodiazete structures with Gaussian‐orbital‐type approach
Author(s) -
Jursic Branko S.
Publication year - 1996
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/(sici)1097-461x(1996)57:2<213::aid-qua7>3.0.co;2-0
Subject(s) - ab initio , density functional theory , gaussian , hybrid functional , computational chemistry , basis (linear algebra) , ab initio quantum chemistry methods , chemistry , molecular physics , atomic physics , physics , molecule , quantum mechanics , mathematics , geometry
The comparison of local nonlocal and hybrid DFT methods with RHF , MP 2, CCSD , and CPF ab initio methods in generating geometries and relative energies of cis ‐ and trans ‐difluorodiazete, SVWN , BLYP , BP 86, BECKE 3 LYP , and BECKE 3 P 86 DFT methods with 6‐311 + g (2 d ) and 6‐311 + + g (3 df ) basis sets. The geometries generated with RHF ab initio models are quite different from experimental values and energy evaluation prefers the wrong isomer. The hybrid methods give superior geometries while energies evaluated with nonlocal DFT methods are better than the one obtained with MP 2 or CCDS ab initio methods. The results suggest DFT as the method of choice of studying similar systems. © 1996 John Wiley & Sons, Inc.