Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction

Atomic Orbital Basis Sets for Molecular Interactions

In preparation for computational work with molecular orbitals written as linear combinaions of atomic orbitals, for first and second row atoms, we have developed a general procedure to parametrize linear combinations of Gaussian orbitals. We used a Gaussian transform, and a Gauss-Legendre quadrature, to express hydrogenic orbitals (with the correct long-range dependence for collisions) as contr...

Hole theory in nonorthogonal basis

Molecular basis of reduced glucosylceramidase activity in the most common Gaucher disease mutant, N370S.

Gaucher disease is caused by the defective activity of the lysosomal hydrolase, glucosylceramidase. Although the x-ray structure of wild type glucosylceramidase has been resolved, little is known about the structural features of any of the >200 mutations. Various treatments for Gaucher disease are available, including enzyme replacement and chaperone therapies. The latter involves binding of co...

Nonorthogonal configuration-interaction calculations of molecular states: The low-lying molecular states of ArHsup+ and two-electron charge exchange in Ar-H+ collisions.

RICE UNIVERSITY A Reduced Basis Method for Molecular Dynamics Simulation

A Reduced Basis Method for Molecular Dynamics Simulation