[molpro-user] Spin-Orbit Energy curves

[Kirk Peterson]

Edmund,

this shouldn't be a problem and we've done it many times here.  Could 
you attach your input file?

thanks,

Kirk

---------------------------------
Kirk A. Peterson
WSU/Dept. of Chemistry
Office: (509) 335-7867
Fax:    (509) 335-8867
kipeters at wsu.edu
---------------------------------

On May 31, 2005, at 1:25 PM, MEYER EDMUND RICHARD wrote:

> Dear Molpro Users,
>
> I am trying to find energy curves of transition metal hydrides and run
> into a difficulty during the Do-Loop.  After one iteration the loop 
> kicks
> out after calculating the spin orbit matrix.  Are energy curves 
> possible
> in the spin-orbit program?  The structure of the loop is
> 1)	If first iteration do HF
> 2)	Then do MULTI for several low-lying curves
> 3)	Run MRCI on each curve and save orbitals
> 4)	Perform SPIN-ORBIT routine on saved orbitals
> 5)	Print energies to file
> 6)	Next iteration beginning at step 2.
>
> Thank you for your time and help.
>
> Edmund Meyer
> JILA/Univ. of CO at Boulder
> Graduate Student
> Office S370
> 303-492-2548
>