Publisher Summary This chapter discusses basic modeling. The chapter illustrates that
quantum chemistry aims at understanding the properties of matter through the modeling of …

We use the variance minimization method to determine accurate wave functions for first‐row
homonuclear diatomic molecules. The form of the wave function is a product of a sum of …

We have examined the recent solution of the Fock expansion through O (r 2) for the ground
state of the helium atom and have verified that it correctly treats the discontinuity in the local …

Biconfluent Heun equation in quantum chemistry: Harmonium and related systems | Theoretical
Chemistry Accounts Skip to main content SpringerLink Log in Menu Find a journal Publish …

We investigate the local behaviour of solutions of a nonrelativistic Schrödinger equation
which describe Coulombic systems. Firstly we give a representation theorem for such …

Polypeptides having secondary structures often undergo self-assembly which can extend
over multiple length scales. Poly (γ-benzyl-L-glutamate)(PBLG), for example, folds into α …

We have solved exactly the Schrödinger equation in hyperspherical coordinates for some
quantum-mechanical many-body systems. These systems, which interact with Coulomb …

A simple nonvariational wave function for two electron atoms is described. The radial part is
derived from the asymptotic one-electron wave functions that are modified to account for the …

The history and the present state of the treatment of electron correlation is reviewed. For very
small atoms or molecules calculations of higher than spectroscopic accuracy are possible. A …

A principal tool for the construction of the addition theorem of a function f is the translation
operator er′⋅∇, which generates f (r+ r′) by doing a three‐dimensional Taylor expansion …