Accurate relativistic adapted Gaussian basis sets for Cesium through Radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.
Accurate relativistic adapted Gaussian basis sets (RAGBSs) from Cs (Z = 55) through Rn (Z = 86) without variational prolapse were developed by using the polynomial version of the Generator Coordinate Dirac-Fock method. The RAGBSs presented here can be used with any of two popular finite nucleus models, the uniform sphere and the Gaussian models. The largest RAGBS error is 4.5 mHartree for Radon with a size of 30s27p17d11f.
Haiduke
Roberto L A
RL
Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, C.P. 780, 13560-970, São Carlos, SP, Brasil.
Da Silva
Albérico B F
AB
D002586:Cesium / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D015233:Models, Statistical; D016011:Normal Distribution; D011789:Quantum Theory; D011886:Radon / Q000737:chemistry*
D002586:Cesium; D011886:Radon