Chemically reliable uncontracted Gaussian-type basis setsfor atoms H to Lr

 Toshikatsu Kogaa,*, Hiroshi Tatewakib, Tsuyoshi Shimazakia

 

 Abstract

 Highly accurate Gaussian-type function basis sets are developed for 103 atoms from H (atomic number Z  à 1) to Lr (Z à 103). Choosing the last atoms of the seven periods and referring to the numerical Hartree±Fock total energies, thesizes of the present sets are so determined that the total energy errors are less than 1 millihartree. The average totalenergy error over the 103 atoms is only 0.79 millihartrees and the maximum error is 1.47 millihartrees for the Zn atom,indicating that the new sets are well-balanced throughout the atoms in the periodic table. The basis sets are tested forthe GdF molecule.”2000 Elsevier Science B.V

 

 https://ur.booksc.eu/book/4075704/1f391c