PHYS 256 |
| Sergey N. Maximoff and Gustavo E. Scuseria. Department of Chemistry, Rice University, 6100 S. Main St., MS-60, Houston, TX 77005 |
| We have implemented analytic gradients and second derivatives of the energy for exchange and correlation functionals dependent on the Laplacian of the electron density. We have also studied the performance of these functionals (the Becke-Roussel, Filatov-Thiel, and Proynov models) in predicting equilibrium geometries, harmonic frequencies, and polarizabilities of molecules from the G2 set. The efficiency of laplacian-dependent exchange and correlation functionals has been compared to that of GGA and meta-GGA. |
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Physical Chemistry Poster Session
7:30 PM-10:00 PM, Wednesday, March 26, 2003 Convention Center -- Hall J, Poster
Division of Physical Chemistry |