TY - JOUR
T1 - Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II):80Hg through 103Lr
AU - Yamamoto, Shigeyoshi
AU - Tatewaki, Hiroshi
AU - Watanabe, Yoshihiro
N1 - Funding Information:
This study was partly supported by Grants-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology of Japan.
PY - 2006
Y1 - 2006
N2 - We present prolapse-free universal Gaussian-type basis sets for 80Hg through 103Lr. The basis set is determined so that the Dirac-Fock-Roothaan total energy should decrease monotonically toward the numerical Dirac-Fock total energy. The difference between the Dirac-Fock-Roothaan total energy and the numerical Dirac-Fock total energy is less than 3 × 10-6 hartree for 1H through 102No, and less than 5 × 10-6 hartree for 103Lr. The exponents of the present sets are determined in an even-tempered manner, aiming to give total energy closer to the numerical Dirac-Fock value as the expansion term increases. The recommended set is expanded by (64, 64, 64, 46, 46, 46, 46) terms for (s+, p -, p+, d-, d+, f-, f +) symmetries, respectively. A practical set with (56, 48, 48, 36, 36, 36, 36) terms is also presented.
AB - We present prolapse-free universal Gaussian-type basis sets for 80Hg through 103Lr. The basis set is determined so that the Dirac-Fock-Roothaan total energy should decrease monotonically toward the numerical Dirac-Fock total energy. The difference between the Dirac-Fock-Roothaan total energy and the numerical Dirac-Fock total energy is less than 3 × 10-6 hartree for 1H through 102No, and less than 5 × 10-6 hartree for 103Lr. The exponents of the present sets are determined in an even-tempered manner, aiming to give total energy closer to the numerical Dirac-Fock value as the expansion term increases. The recommended set is expanded by (64, 64, 64, 46, 46, 46, 46) terms for (s+, p -, p+, d-, d+, f-, f +) symmetries, respectively. A practical set with (56, 48, 48, 36, 36, 36, 36) terms is also presented.
UR - http://www.scopus.com/inward/record.url?scp=33746932467&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33746932467&partnerID=8YFLogxK
U2 - 10.1063/1.2222362
DO - 10.1063/1.2222362
M3 - Article
AN - SCOPUS:33746932467
SN - 0021-9606
VL - 125
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 5
M1 - 054106
ER -