A method for measuring the density of data sets that contain an unknown number of clusters of unknown sizes is proposed. This method, called Pareto Density Estimation (PDE), uses hyper spheres to estimate data density. The radius of the hyper spheres is derived from information optimal sets. PDE leads to a tool for the visualization of probability density distributions of variables (PDEplot). F...

The accuracy of the RECEP method [Chem Phys 1997, 224, 33 and Chem Phys Lett 1999, 307, 469] has been increased considerably by the use of fitted atomic correlation parameters. This method allows an extremely rapid, practically prompt calculation of the correlation energy of molecules after an HF-SCF calculation. The G2 level correlation energy and HF-SCF charge distribution of 41 closed-shell ...

the intermolecular forces between water molecules are of great importance in many areas of chemistry including solvation, solution chemistry, and biochemistry. as a result of this (h2o)n systems have received a great significant of attention, both experimental and theoretical. all calculation of this study are carried out by gaussian 98 soft ware. geometry optimization for each cluster were be ...

in this study the hardness swct was calculated with b3lyp,hf method and 3-21g,6-31g,6-311g basis set .then it was investigated with the best method(b3lyp) and basis set(6-31g) to study the adsorption effects co2 on the hardness of swcnt with gap homo-lumo in two shape: horizontal, vertical and top-center-bridge and we also provide the effects of co2 adsorption on the electronic properties(dos) ...

Three new ArHF (vHF53) states, ~3001!, ~3101!, and ~3111!, have been observed between 11 350 and 11 420 cm by the hot band transitions from ~0001! using intracavity laser induced fluorescence. The term values and rotational constants of these levels are: ~3001! n0 511 385.928 98(28) cm, B50.095 546(32) cm; ~3101! n0511 444.258 12(68) cm , B 50.090 617(37) cm; and ~3111! n0511 456.076 51(36) cm ...

We study the vibrational decoherence dynamics of an iodine molecule in a finite krypton cluster comprising the first solvation shell. A normal mode analysis allows us to successively increase the complexity of the description. For the ground state dynamics, comparison with experimental matrix results shows that already four degrees of freedom are sufficient to capture the main decoherence mecha...

We study the vibrational decoherence dynamics of an iodine molecule in a finite krypton cluster comprising the first solvation shell. A normal mode analysis allows us to successively increase the complexity of the description. For the ground state dynamics, comparison with experimental matrix results shows that already four degrees of freedom are sufficient to capture the main decoherence mecha...

The thermal Gaussian approximation (TGA) recently developed by Frantsuzov et al. [Chem. Phys. Lett. 381, 117 (2003)] has been demonstrated to be a practical way for approximating the Boltzmann operator exp(-betaH) for multidimensional systems. In this paper the TGA is combined with semiclassical (SC) initial value representations (IVRs) for thermal time correlation functions. Specifically, it i...