scholarly journals Quantitative assessment of the effect of basis set superposition error on the electron density of molecular complexes by means of quantum molecular similarity measures

2009 ◽  
Vol 109 (11) ◽  
pp. 2572-2580
Author(s):  
Pedro Salvador ◽  
Xavier Fradera ◽  
Miquel Duran
Keyword(s):  
Electron Density ◽  
Quantitative Assessment ◽  
Molecular Similarity ◽  
Similarity Measures ◽  
Molecular Complexes ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Quantum Molecular Similarity

scholarly journals Effect of basis set superposition error on the electron density of molecular complexes

2000 ◽  
Vol 112 (23) ◽  
pp. 10106-10115 ◽  
Author(s):  
Pedro Salvador ◽  
Xavier Fradera ◽  
Miquel Duran
Keyword(s):  
Electron Density ◽  
Molecular Complexes ◽  
Basis Set ◽  
Basis Set Superposition Error

Classification of reaction pathways via momentum–space and quantum molecular similarity measures

2003 ◽  
Vol 367 (1-2) ◽  
pp. 207-213 ◽  
Author(s):  
Lluı&#x;s Amat ◽  
Ramon Carbó-Dorca ◽  
David L. Cooper ◽  
Neil L. Allan
Keyword(s):  
Momentum Space ◽  
Molecular Similarity ◽  
Similarity Measures ◽  
Reaction Pathways ◽  
Quantum Molecular Similarity

Ab initio MO Optimizations of Osmiumtetracarbonyldihydride and Metallacyclophanes with two Osmium Atoms and their Molecular Complexes with Different Guests

1998 ◽  
Vol 53 (10) ◽  
pp. 1223-1235
Author(s):  
Inge Warttmann ◽  
Günter Häfelinger
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Cyano Group ◽  
Single Point ◽  
Molecular Complexes ◽  
Basis Set ◽  
Basis Sets ◽  
Basis Set Superposition Error ◽  
Hartree Fock ◽  
Surprising Effect

AbstractAb initio Hartree-Fock (HF) and density functional (DFT) optimizations on the test m olecule osmiumtetracarbonyldihydride (13) with various basis sets show that the lanl2mb pseudopotential basis set for osmium leads in the HF approximation to more reliable molecular geometries than the DFT calculations. This HF procedure was used for the optimizations of molecular geometries of three isomeric 4,4,4,4,17,17,17,17-octacarbonyl-4,17-diosma[7.7]ortho-, meta- and paracyclophanes 1 to 3, of which 3 was found to be predestined for formation of various host-guest complexes with possible guests benzene (4), fluorobenzene (5), 1,3,5- trifluorobenzene (6), 1,2,4,5-tetrafluorobenzene (7), hexafluorobenzene (8), fluoroanil (9), tetrafluoroethene (10), tetracyanoethene (11) and aniline (12). Results of optimized hostguest geometries are presented graphically for inclusions and associations of guest 4 to 12 with 3. Calculated lanl2mb interaction energies, after correction for basis set superposition error (BSSE), remain favourable only for inclusion of 5 and associations of 5, 10, 11 and 12. Additionally lanl2dz single point calculations for inclusion, which may not need BSSE correction because of the improved basis set, are favourable for 6 and 12. According to lanl2mb HOMO and LUMO energies, 3 may as well easily donate or accept electrons. This may be an interpretation to the surprising effect, that Mulliken total charges are positive on the electron accepting guest molecules 4 to 11. There are geometrical peculiarities in the optimized host-guest complexes for inclusion and association. Fluorine atoms of 5 to 10 and nitrogen atoms of a cyano group of 11 and the amino group of 12 like to come close to one or two carbonyl groups. Similar distances of 2.70 Å to 3.57 Å between the O atom of the carbonyl group and the F atom or N atom appear in all optimizations of inclusion and association of 5 to 12 except in the case of association of tetrafluoroethene (10).

On quantum molecular similarity measures (QMSM) and indices (QMSI)

1996 ◽  
Vol 19 (1) ◽  
pp. 47-56 ◽  
Author(s):  
R. Carb� ◽  
E. Besal� ◽  
Ll. Amat ◽  
X. Fradera
Keyword(s):  
Molecular Similarity ◽  
Similarity Measures ◽  
Quantum Molecular Similarity
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