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Scientific programme and abstracts of papers : International Symposium on Macromolecular Chemistry, Israel, April 3-9, 1956

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Absorption Polarization Spec­ troscopy and Nuclear Magnetic Resonance. Hydrogen bonding donors and acceptors, in complementary 2D and 3D arrays, are observed in many biological assemblies. MCCCS Towhee is a Monte Carlo molecular simulation code which can be used for the prediction of fluid phase equilibria using a wide variety of atom-based force fields and several ensembles (Gibbs, Canonical, Isobaric-isothermal and Grand Canonical). In the MCSCF method the number of CSFs is usually kept to a small to moderate number (e.g., a few to several thousand) chosen to describe essential correlations (i.e., configuration crossings, near degeneracies, proper dissociation, all of which are often termed non-dynamical correlations) and important dynamical correlations (those electron-pair correlations of angular, radial, left-right, etc. nature that are important to the anion-neutral energy difference).

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