Paul Rulis edited this page Apr 2, 2015 · 13 revisions

Welcome to the OLCAO wiki!

OLCAO stands for Orthagonalized Linear Combination of Atomic Orbitals. It is a Density Functional Theory (DFT) based ab initio method that uses atomic orbitals expanded as Gaussian functions as a basis to provide a fast and accurate description of the electronic structure, optical properties, etc. of a wide variety of condensed matter and biological systems. OLCAO has been developed over the last ~30 years at the University of Missouri-Kansas City, under the guidance of professor Wai-Yim Ching the head of the Electronic Structure Group and professor Paul Rulis the head of the Computational Physics Group.

This purpose of this wiki is to aid in the installation and basic use of the OLCAO package. The physics and interpretations of the calculation are not explained in great detail to keep the document short.

For general installation instructions, visit this page.

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