the potential energy surface of gaseous glycine determined years ago in the ab initio b3lyp/6-311++g** calculations is composed of thirteen stable conformers. we performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (i)]. thecalculations were carr...

Approximating functions by a linear span of truncated basis sets is standard procedure for the numerical solution differential and integral equations. Commonly used concepts approximation methods are well-posed convergent, provable orders. On down side, however, these often suffer from curse dimensionality, which limits their behavior, especially in situations highly oscillatory target function...

Property-optimized Gaussian basis sets of split-valence, triple-zeta valence, and quadruple-zeta valence quality are developed for the lanthanides Ce–Lu use with small-core relativistic effective core potentials. They constructed in a systematic fashion by augmenting def2 orbital diffuse functions minimizing negative static isotropic polarizabilities lanthanide atoms respect to set exponents wi...