Some Thoughts on Quantum Mechanics and Some Approximate Methods for the Calculation of Electronic State Functions
James W. Mentele · Open PRAIRIE (South Dakota State University) · 1969
With the advent of the high-speed electronic computer, applied quantum mechanics has become a valuable tool for chemical research. However, there are yet a large number of approximations involved in any application of molecular quantum mechanics. The decision of which of the many procedures to employ for any particular problem depends on the needed accuracy of results, the availability of computer resources, and, of course, the information desired. Also, conformability with previous calculations and ease of interpretation can be of consequence. For this last reason, making the state function for a molecular system a function of atomic orbitals has achieved widespread popularity. For other of the above-mentioned factors, the method of linear combination of atomic orbitals is very useful; thus there are various approximations available to make this method tractable for almost any computer facility. (See more in text.)