QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: youngjfly on May 22, 2010, 16:00

Title: help explaining the physical meaning of these words
Post by: youngjfly on May 22, 2010, 16:00

SingleZeta

SingleZetaPolarized; SingleZeta plus one basis orbital for the first unoccupied shell

DoubleZeta; two basis orbitals for each valence orbital

DoubleZetaPolarized; DoubleZeta plus one basis orbital for the first unoccupied shell

DoubleZetaDoublePolarized



Can someone explain these words to me ?And tell me their difference.
Thank you. :)

Title: Re: help explaining the physical meaning of these words
Post by: hkuieagle on May 23, 2010, 10:36

Guy,why don't you ask zhoulp?

Title: Re: help explaining the physical meaning of these words
Post by: zh on May 23, 2010, 15:18

For these basic concepts, the better way is to read the literature to understand their details:
J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys. Condens. Matter 14, 2745 (2002).
http://iopscience.iop.org/0953-8984/14/11/302/ (http://iopscience.iop.org/0953-8984/14/11/302/)


http://www.shodor.org/chemviz/basis/teachers/background.html (http://www.shodor.org/chemviz/basis/teachers/background.html)
http://books.google.com.sg/books?id=UQAa40eNbmwC&lpg=PA110&ots=kw2I-ugmzj&dq=Single%20Zeta%20atomic%20orbital&pg=PA110#v=onepage&q=Single%20Zeta%20atomic%20orbital&f=false (http://books.google.com.sg/books?id=UQAa40eNbmwC&lpg=PA110&ots=kw2I-ugmzj&dq=Single%20Zeta%20atomic%20orbital&pg=PA110#v=onepage&q=Single%20Zeta%20atomic%20orbital&f=false)

Title: Re: help explaining the physical meaning of these words
Post by: youngjfly on May 24, 2010, 15:30

thank you for your good-to-excellent help. :D