Dear ADF users,

does anybody know how to calculate the
electron density from TAPE21 after
a spin-orbit calculation?

I need the true density (Not fitted) over
a grid of points generated by myself.

I know how to do it in a non-relativistic
calculation, as described in page 199 of
the ADF2002.01 User Guide.

Unfortunately the spin-orbit section of the
ADF2002.01 USER GUIDE is 'to be completed'.

Any hint or suggestion is welcome.

thank you in advance

Mauro

-----------------------------------------------
Dr. Mauro Stener
Dipartimento di Scienze Chimiche
Universita' di Trieste
Via L. Giorgieri 1
I - 34127 TRIESTE
ITALY

TEL: ++ 39 - 040 558 3952
FAX: ++ 39 - 040 558 3903
e-mail: stener_at_univ.trieste.it
URL: http://www.dsch.univ.trieste.it/~stener/index.html
Received on 2002-04-11 11:54:50