We present high accuracy calculations of molecular systems in a basis of explicitly correlated gaussian functions. Included in the work is the derivation of integrals over the static electric field Born-Oppenheimer and non-Born-Oppenheimer Hamiltonians in this basis. Also, we present the first derivation and implementation of analytical gradients of the total molecular energy with respect to variational parameters in the basis functions. The program written based on these formulae has been implemented in FORTRAN 90 and MPI to run on large parallel systems. We have performed the first calculations of non-linear optical properties of molecules without the Born-Oppenheimer approximation for systems with more than 1 electron, including isotopomers of LiH and H2. The results agree well with experiment.
| Identifer | oai:union.ndltd.org:arizona.edu/oai:arizona.openrepository.com:10150/280156 |
| Date | January 2002 |
| Creators | Cafiero, Mauricio L. |
| Contributors | Adamowicz, Ludwik |
| Publisher | The University of Arizona. |
| Source Sets | University of Arizona |
| Language | en_US |
| Detected Language | English |
| Type | text, Dissertation-Reproduction (electronic) |
| Rights | Copyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction or presentation (such as public display or performance) of protected items is prohibited except with permission of the author. |
Page generated in 0.0015 seconds