LOWDIN: The any particle molecular orbital code

The extension of the fragment molecular orbital method with the many-particle Green's function.

By using the many-particle Green's function (GF) the extension of the fragment molecular orbital (FMO) method by Kitaura et al. [Chem. Phys. Lett. 313, 701 (1999)] is proposed. It is shown that the partial summation of the cluster expansion of GF reproduces the same extrapolation formula as that of FMO. Therefore we can determine the excitation energy, the transition moment, and the linear resp...

A Rose by Any Other Code

In this issue of Neuron, Mazor and Laurent demonstrate that the internal representation of an odor in the antennal lobe of locusts is broadly distributed across the population of projection neurons and is formatted in a manner that requires deciphering of response transients rather than steady-state activity patterns.

Diffractive molecular orbital tomography

High harmonic generation in the interaction of femtosecond lasers with atoms and molecules opens the path to molecular orbital tomography and to probe the electronic dynamics with attosecondÅngström resolutions. Molecular orbital tomography requires both the amplitude and phase of the high harmonics. Yet the measurement of phases requires sophisticated techniques and represents formidable chall...

A reaction class approach with the integrated molecular orbital q molecular orbital methodology

Ž . We investigate the use of the reaction-class approach within the integrated molecular q molecular orbital IMOMO methodology for improving energetic information of chemical reactions. We have tested this approach using two classes of hydrogen abstraction reactions. One is abstraction from saturated hydrocarbons and the other from unsaturated hydrocarbons. For saturated hydrocarbon systems, t...

Ab initio molecular orbital theory