Link atom bond length effect in ONIOM excited state calculations.
We investigate how the choice of the link atom bond length affects an electronic transition energy calculation with the so-called our own N-layer integrated molecular orbital molecular mechanics (ONIOM) hybrid method. This follows our previous paper [M. Caricato et al., J. Chem. Phys. 131, 134105 (2009)], where we showed that ONIOM is able to accurately approximate electronic transition energies computed at a high level of theory such as the equation of motion coupled cluster singles and doubles (EOM-CCSD) method. In this study we show that the same guidelines used in ONIOM ground state calculations can also be followed in excited state calculations, and that the link atom bond length has little effect on the ONIOM energy when a sensible model system is chosen. We also suggest further guidelines for excited state calculations which can help in checking the effectiveness of the definition of the model system and controlling the noise in the calculation.
Caricato
Marco
M
Gaussian, Inc., 340 Quinnipiac St., Bldg. 40, Wallingford, Connecticut 06492, USA. marco@gaussian.com
Vreven
Thom
T
Trucks
Gary W
GW
Frisch
Michael J
MJ
D001384:Azetidines / Q000737:chemistry; D002264:Carboxylic Acids / Q000737:chemistry; D003521:Cyclopropanes / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D023303:Oxazolidinones / Q000737:chemistry; D011789:Quantum Theory
D001384:Azetidines; D002264:Carboxylic Acids; D003521:Cyclopropanes; D023303:Oxazolidinones; C082735:azetidine