TY - JOUR
T1 - Comparative Study of DFT (LSD-CGA) and RHF Molecular Structures of Quinoid and Aromatic Model Systems for Head-to-Tail electroactive Polymers
AU - Grand, A.
AU - Jolibois, F.
AU - Denis, Jean-Pierre
AU - Delhalle, Joseph
PY - 1997
Y1 - 1997
N2 - A comparison of DFT-LSD-CGA (DZVP/A1 and DZVP2/A2) and restricted Hartree-Fock (RHF) (6–31G and 6–311G**) results on geometries, dipole moments, and electric polarizabilities of a series of molecules incorporating quinoid or phenyl groups in the skeleton is reported. DFT results, obtained with substantially less computational effort, compare favorably with RHF results. © 1997 John Wiley & Sons, Inc.
AB - A comparison of DFT-LSD-CGA (DZVP/A1 and DZVP2/A2) and restricted Hartree-Fock (RHF) (6–31G and 6–311G**) results on geometries, dipole moments, and electric polarizabilities of a series of molecules incorporating quinoid or phenyl groups in the skeleton is reported. DFT results, obtained with substantially less computational effort, compare favorably with RHF results. © 1997 John Wiley & Sons, Inc.
U2 - 10.1002/(SICI)1097-461X(1997)61:4<689::AID-QUA11>3.0.CO;2-1
DO - 10.1002/(SICI)1097-461X(1997)61:4<689::AID-QUA11>3.0.CO;2-1
M3 - Article
VL - 61
SP - 689
EP - 697
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 4
ER -