期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3077193
关键词
ground states; hydrogen ions; positive ions; potential energy surfaces
资金
- National Science Foundation
- Merck Research Laboratories
Explicitly correlated Gaussian functions with floating centers have been employed to recalculate the ground state potential energy surface (PES) of the H-3(+) ion with much higher accuracy than it was done before. The nonlinear parameters of the Gaussians (i.e., the exponents and the centers) have been variationally optimized with a procedure employing the analytical gradient of the energy with respect to these parameters. The basis sets for calculating new PES points were guessed from the points already calculated. This allowed us to considerably speed up the calculations and achieve very high accuracy of the results.
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