Institute for Theoretical Chemistry, University of Cologne

Pseudopotentials, ECPs

Pseudopotential ECP60MWB for Ac

!  Q=29., MEFIT, WB, SO potential for [Rn] core, Ref 21, Ref 33.
Ac 0
ECP60MWB 5 60
H-Komponente
1
2 1.00000000 0.00000000
S-H
1
2 14.65187951 476.14692192
P-H
1
2 9.18034600 185.89552068
D-H
1
2 9.52316367 204.17603473
F-H
1
2 7.59420962 100.81825474
G-H
1
2 11.02773233 -51.61524181
! References:
! [21] W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994).
! [33] X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004).


Available basis sets for Ac, ECP60MWB:

ECP60MWB_GUESS (ECP60MHF_GUESS)
ECP60MWB_ANO
ECP60MWB_SEG



 





web counter
web counter