[molpro-user] Spin-Orbit Energy curves

MEYER EDMUND RICHARD meyere at quantum.colorado.edu
Tue May 31 21:25:17 BST 2005

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

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