As part of the CASP2 protein structure prediction experiment, a set of numerical criteria were defined for the evaluation of ''ab initio'' predictions. The evaluation package comprises a series of electronic submission formats, a submission validator, evaluation software, and a series of scripts to
Ab initio Predictions of Ferroelectric Ternary Fluorides with the LiNbO3 Structure.
β Scribed by Frederik Claeyssens; Josep M. Oliva; Daniel Sanchez-Portal; Neil L. Allan
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 71 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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Ab initio SW and IEPA PNO correlation energy calculations with hrge gaussian basis sets are reported for Mao+. The equilibrium geometry is pynmidal both from SCF and LEPA PNO calculations. The inversion barrier is increased considerably by the inclusion of electron correlation.
Computer simulations of dilute aqueous solutions of Ca\*+ have been performed with a strictly two-body ab initio ion-water potential and an effective ab initio pair potential. The latter includes many-body effects in an average way relying on a continuum polarixable model for the solvent. With the t
The structure and stability of different conii$wrations of the (LiBeHs):! dimer are calculA:ed within the Hartrw-Fock -Roothaan method using STOJG and double-zeta basis sets. The structure widt a diboran-like anion [Be2H6]\* and IW\\'O bridge Li+cations is favoured. The four nearest con@urstions are
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